Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224597/Gau-102369.inp" -scrdir="/scratch/7224597/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 102380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r059.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.39686 -1.72766 1.46882 6 1.32277 -1.267 1.10672 1 1.69832 -0.58609 1.87745 1 2.05988 -2.06254 0.95856 6 1.08409 -0.53234 -0.21177 1 0.69085 -1.23501 -0.95742 6 0.14913 0.68498 -0.11502 1 0.11889 1.17954 -1.09487 1 0.5712 1.40296 0.5979 6 -1.27866 0.37709 0.32598 1 -1.30651 -0.18561 1.26354 6 -2.17564 1.60481 0.41454 1 -2.17948 2.15667 -0.53217 1 -1.8138 2.27284 1.20455 1 -3.20082 1.30843 0.65597 8 2.32301 -0.16665 -0.84181 8 3.03392 0.75203 0.05557 1 3.27454 1.44328 -0.58611 8 -1.82606 -0.543 -0.69674 8 -2.89588 -1.18888 -0.26438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(2,3) 1.0949 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5281 estimate D2E/DX2 ! ! R5 R(5,6) 1.0974 estimate D2E/DX2 ! ! R6 R(5,7) 1.538 estimate D2E/DX2 ! ! R7 R(5,16) 1.4372 estimate D2E/DX2 ! ! R8 R(7,8) 1.098 estimate D2E/DX2 ! ! R9 R(7,9) 1.0963 estimate D2E/DX2 ! ! R10 R(7,10) 1.5257 estimate D2E/DX2 ! ! R11 R(10,11) 1.0938 estimate D2E/DX2 ! ! R12 R(10,12) 1.5231 estimate D2E/DX2 ! ! R13 R(10,19) 1.4806 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4679 estimate D2E/DX2 ! ! R18 R(17,18) 0.9734 estimate D2E/DX2 ! ! R19 R(19,20) 1.3224 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5833 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.9519 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8096 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.439 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.221 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7435 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5349 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.9108 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.4645 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.372 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.0171 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.5011 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4884 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.9796 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.2997 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.2133 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.8477 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.727 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0483 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.908 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.7675 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4774 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.2466 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.8663 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9631 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8032 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.2606 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4769 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8909 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.3845 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.9827 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.2737 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1347 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.0465 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.5155 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -167.791 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.9302 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.3682 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 71.3253 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.0792 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.3587 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -48.6653 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 175.2954 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 58.8738 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -62.3725 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -61.056 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -177.4776 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 61.2761 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 48.1106 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -68.311 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 170.4426 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -62.0259 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -177.7676 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 67.0403 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 53.5207 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 179.8488 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -60.6323 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 175.6603 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -58.0116 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 61.5073 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -68.4015 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 57.9266 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 177.4455 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.7216 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -65.1909 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 175.4526 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.1312 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 61.9563 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -57.4003 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -63.0275 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 177.06 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 57.7035 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 161.9928 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 43.2252 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -75.2207 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -132.4031 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.396856 -1.727663 1.468816 2 6 0 1.322770 -1.267002 1.106717 3 1 0 1.698321 -0.586086 1.877450 4 1 0 2.059883 -2.062539 0.958559 5 6 0 1.084088 -0.532336 -0.211766 6 1 0 0.690850 -1.235011 -0.957422 7 6 0 0.149132 0.684975 -0.115015 8 1 0 0.118892 1.179540 -1.094873 9 1 0 0.571201 1.402957 0.597897 10 6 0 -1.278659 0.377088 0.325975 11 1 0 -1.306513 -0.185608 1.263539 12 6 0 -2.175640 1.604812 0.414543 13 1 0 -2.179476 2.156665 -0.532171 14 1 0 -1.813796 2.272839 1.204548 15 1 0 -3.200820 1.308427 0.655968 16 8 0 2.323012 -0.166648 -0.841812 17 8 0 3.033919 0.752025 0.055572 18 1 0 3.274536 1.443278 -0.586114 19 8 0 -1.826058 -0.543004 -0.696744 20 8 0 -2.895883 -1.188875 -0.264382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095738 0.000000 3 H 1.778761 1.094858 0.000000 4 H 1.771486 1.094607 1.776232 0.000000 5 C 2.173810 1.528104 2.178301 2.159481 0.000000 6 H 2.493144 2.158939 3.077759 2.496004 1.097448 7 C 2.896672 2.584622 2.825863 3.514593 1.537969 8 H 3.886077 3.504553 3.800886 4.300594 2.154530 9 H 3.254178 2.820006 2.619914 3.788920 2.159622 10 C 2.922912 3.174905 3.492447 4.183038 2.588202 11 H 2.306846 2.847303 3.092943 3.866330 2.830498 12 C 4.339887 4.578787 4.684838 5.628949 3.947846 13 H 5.072419 5.164608 5.325999 6.164100 4.240782 14 H 4.578301 4.730549 4.578342 5.819055 4.274656 15 H 4.777221 5.224833 5.392845 6.255395 4.743607 16 O 3.389078 2.451128 2.821445 2.627732 1.437226 17 O 3.885899 2.847702 2.625567 3.112218 2.350084 18 H 4.749594 3.744421 3.559764 4.018974 2.973424 19 O 3.321809 3.700238 4.364582 4.488825 2.950300 20 O 3.759840 4.436558 5.104656 5.178657 4.034102 6 7 8 9 10 6 H 0.000000 7 C 2.165515 0.000000 8 H 2.485173 1.098012 0.000000 9 H 3.064671 1.096305 1.766343 0.000000 10 C 2.850427 1.525731 2.148462 2.132682 0.000000 11 H 3.165971 2.185687 3.075307 2.548024 1.093814 12 C 4.261883 2.555601 2.779221 2.760344 1.523064 13 H 4.463527 2.786091 2.560059 3.067793 2.171354 14 H 4.822072 2.848797 3.196549 2.610159 2.156881 15 H 4.921097 3.493606 3.755335 3.773652 2.161247 16 O 1.954154 2.445250 2.595074 2.757764 3.825103 17 O 3.234879 2.890604 3.162859 2.604383 4.337283 18 H 3.739858 3.250401 3.207255 2.951530 4.764478 19 O 2.623290 2.397440 2.628402 3.348091 1.480598 20 O 3.653366 3.578511 3.922751 4.413818 2.327268 11 12 13 14 15 11 H 0.000000 12 C 2.163742 0.000000 13 H 3.077805 1.095821 0.000000 14 H 2.510932 1.096038 1.778598 0.000000 15 H 2.487907 1.094132 1.781664 1.776194 0.000000 16 O 4.195988 4.995435 5.076028 5.220332 5.910322 17 O 4.601922 5.291088 5.431201 5.208969 6.288245 18 H 5.201970 5.543629 5.500734 5.457634 6.594785 19 O 2.059215 2.443416 2.727673 3.397651 2.673499 20 O 2.422227 2.963845 3.431849 3.913072 2.678908 16 17 18 19 20 16 O 0.000000 17 O 1.467872 0.000000 18 H 1.887496 0.973390 0.000000 19 O 4.168629 5.085514 5.474816 0.000000 20 O 5.349321 6.247561 6.716086 1.322351 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.396856 -1.727663 1.468816 2 6 0 1.322770 -1.267002 1.106717 3 1 0 1.698321 -0.586086 1.877450 4 1 0 2.059883 -2.062539 0.958559 5 6 0 1.084088 -0.532336 -0.211766 6 1 0 0.690850 -1.235011 -0.957422 7 6 0 0.149132 0.684975 -0.115015 8 1 0 0.118892 1.179540 -1.094873 9 1 0 0.571201 1.402957 0.597897 10 6 0 -1.278659 0.377088 0.325975 11 1 0 -1.306513 -0.185608 1.263539 12 6 0 -2.175640 1.604812 0.414543 13 1 0 -2.179476 2.156665 -0.532171 14 1 0 -1.813796 2.272839 1.204548 15 1 0 -3.200820 1.308427 0.655968 16 8 0 2.323012 -0.166648 -0.841812 17 8 0 3.033919 0.752025 0.055572 18 1 0 3.274536 1.443278 -0.586114 19 8 0 -1.826058 -0.543004 -0.696744 20 8 0 -2.895883 -1.188875 -0.264382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8778860 0.8095158 0.7261191 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4208572944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4089444614 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862510937 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37288 -19.32676 -19.31815 -19.31505 -10.36680 Alpha occ. eigenvalues -- -10.35512 -10.30470 -10.29700 -10.28412 -1.29346 Alpha occ. eigenvalues -- -1.22121 -1.02685 -0.99350 -0.88759 -0.85312 Alpha occ. eigenvalues -- -0.80274 -0.72169 -0.68839 -0.62623 -0.61504 Alpha occ. eigenvalues -- -0.60009 -0.58359 -0.57092 -0.54910 -0.52320 Alpha occ. eigenvalues -- -0.51131 -0.50254 -0.49264 -0.48477 -0.47649 Alpha occ. eigenvalues -- -0.45118 -0.44349 -0.42979 -0.40885 -0.37215 Alpha occ. eigenvalues -- -0.37008 -0.35136 Alpha virt. eigenvalues -- 0.02586 0.03544 0.03677 0.04226 0.05305 Alpha virt. eigenvalues -- 0.05566 0.05710 0.06253 0.06652 0.07771 Alpha virt. eigenvalues -- 0.08298 0.08418 0.10490 0.10832 0.11264 Alpha virt. eigenvalues -- 0.11427 0.12104 0.12257 0.12499 0.13062 Alpha virt. eigenvalues -- 0.13278 0.13717 0.14118 0.14655 0.14939 Alpha virt. eigenvalues -- 0.15171 0.15705 0.16143 0.16650 0.17675 Alpha virt. eigenvalues -- 0.17837 0.18395 0.19499 0.19638 0.19932 Alpha virt. eigenvalues -- 0.20200 0.21037 0.21810 0.22341 0.23177 Alpha virt. eigenvalues -- 0.23230 0.23701 0.24515 0.25236 0.25620 Alpha virt. eigenvalues -- 0.25851 0.26389 0.26864 0.27399 0.27926 Alpha virt. eigenvalues -- 0.28085 0.29045 0.29244 0.29329 0.29941 Alpha virt. eigenvalues -- 0.30395 0.30909 0.31839 0.32161 0.32836 Alpha virt. eigenvalues -- 0.33170 0.33514 0.34495 0.34819 0.35250 Alpha virt. eigenvalues -- 0.36043 0.36292 0.36522 0.36916 0.37649 Alpha virt. eigenvalues -- 0.37896 0.38353 0.38848 0.39295 0.39796 Alpha virt. eigenvalues -- 0.40539 0.40830 0.41231 0.41941 0.42425 Alpha virt. eigenvalues -- 0.42782 0.43012 0.43582 0.44181 0.44332 Alpha virt. eigenvalues -- 0.44713 0.45582 0.45720 0.45900 0.46347 Alpha virt. eigenvalues -- 0.46522 0.47154 0.47741 0.49236 0.49458 Alpha virt. eigenvalues -- 0.50150 0.50517 0.51440 0.51907 0.53036 Alpha virt. eigenvalues -- 0.53252 0.53699 0.54193 0.54423 0.55381 Alpha virt. eigenvalues -- 0.55907 0.56679 0.57287 0.57561 0.58753 Alpha virt. eigenvalues -- 0.59249 0.59974 0.60376 0.60811 0.60979 Alpha virt. eigenvalues -- 0.61682 0.62943 0.63519 0.64114 0.65229 Alpha virt. eigenvalues -- 0.66255 0.67049 0.67907 0.67969 0.69104 Alpha virt. eigenvalues -- 0.69958 0.70284 0.71109 0.71731 0.73231 Alpha virt. eigenvalues -- 0.74036 0.74248 0.74832 0.75335 0.76048 Alpha virt. eigenvalues -- 0.77289 0.77638 0.77933 0.78244 0.79993 Alpha virt. eigenvalues -- 0.80138 0.81001 0.81695 0.81788 0.82574 Alpha virt. eigenvalues -- 0.82998 0.83292 0.84023 0.84156 0.84966 Alpha virt. eigenvalues -- 0.85948 0.86149 0.87375 0.87912 0.88248 Alpha virt. eigenvalues -- 0.88905 0.89171 0.89538 0.90128 0.91760 Alpha virt. eigenvalues -- 0.91859 0.92421 0.92761 0.93195 0.93586 Alpha virt. eigenvalues -- 0.95306 0.95549 0.96528 0.97425 0.98215 Alpha virt. eigenvalues -- 0.98442 0.99367 0.99718 0.99905 1.00526 Alpha virt. eigenvalues -- 1.01394 1.01578 1.02055 1.03232 1.03678 Alpha virt. eigenvalues -- 1.04213 1.04989 1.05946 1.06825 1.07200 Alpha virt. eigenvalues -- 1.07515 1.08318 1.09073 1.10067 1.10643 Alpha virt. eigenvalues -- 1.11517 1.11983 1.12180 1.12688 1.14152 Alpha virt. eigenvalues -- 1.14521 1.15424 1.15685 1.16166 1.16965 Alpha virt. eigenvalues -- 1.17453 1.18896 1.20443 1.20867 1.21388 Alpha virt. eigenvalues -- 1.22543 1.22992 1.23798 1.24426 1.25456 Alpha virt. eigenvalues -- 1.26058 1.26355 1.27445 1.28985 1.29548 Alpha virt. eigenvalues -- 1.30578 1.30839 1.30966 1.32059 1.33019 Alpha virt. eigenvalues -- 1.33890 1.34177 1.36011 1.36793 1.37764 Alpha virt. eigenvalues -- 1.38619 1.38940 1.39756 1.40178 1.41269 Alpha virt. eigenvalues -- 1.41806 1.42426 1.43156 1.44474 1.45177 Alpha virt. eigenvalues -- 1.46035 1.46243 1.47732 1.48369 1.49859 Alpha virt. eigenvalues -- 1.50258 1.51346 1.51873 1.52228 1.53367 Alpha virt. eigenvalues -- 1.53657 1.55270 1.55551 1.56483 1.57504 Alpha virt. eigenvalues -- 1.58159 1.58767 1.59722 1.60464 1.61178 Alpha virt. eigenvalues -- 1.61991 1.62049 1.62678 1.63948 1.64723 Alpha virt. eigenvalues -- 1.65000 1.66109 1.66628 1.67408 1.67852 Alpha virt. eigenvalues -- 1.68095 1.69431 1.71289 1.71939 1.72181 Alpha virt. eigenvalues -- 1.73580 1.73852 1.75319 1.75528 1.76194 Alpha virt. eigenvalues -- 1.76600 1.76929 1.78048 1.78430 1.80066 Alpha virt. eigenvalues -- 1.80709 1.81733 1.82780 1.83419 1.84517 Alpha virt. eigenvalues -- 1.85467 1.85827 1.86192 1.87878 1.88255 Alpha virt. eigenvalues -- 1.89852 1.90797 1.92385 1.93150 1.94178 Alpha virt. eigenvalues -- 1.95232 1.96113 1.96883 1.98142 1.99039 Alpha virt. eigenvalues -- 1.99645 2.00386 2.01526 2.02692 2.03801 Alpha virt. eigenvalues -- 2.04656 2.05767 2.07497 2.08207 2.08670 Alpha virt. eigenvalues -- 2.10203 2.11314 2.12727 2.12998 2.14105 Alpha virt. eigenvalues -- 2.15056 2.15630 2.16166 2.16540 2.18520 Alpha virt. eigenvalues -- 2.18722 2.19485 2.19927 2.20728 2.22889 Alpha virt. eigenvalues -- 2.23998 2.25000 2.25888 2.26955 2.28583 Alpha virt. eigenvalues -- 2.28992 2.32282 2.32642 2.32993 2.34444 Alpha virt. eigenvalues -- 2.36492 2.36975 2.37748 2.38765 2.40650 Alpha virt. eigenvalues -- 2.41861 2.43496 2.43572 2.45618 2.46517 Alpha virt. eigenvalues -- 2.47478 2.48257 2.50708 2.51741 2.53957 Alpha virt. eigenvalues -- 2.55051 2.56832 2.57288 2.59204 2.61712 Alpha virt. eigenvalues -- 2.64344 2.64898 2.67876 2.69178 2.70330 Alpha virt. eigenvalues -- 2.71861 2.73416 2.74240 2.76594 2.77641 Alpha virt. eigenvalues -- 2.80260 2.82017 2.84203 2.85545 2.86830 Alpha virt. eigenvalues -- 2.88844 2.90678 2.92764 2.95060 2.98027 Alpha virt. eigenvalues -- 2.98641 2.98944 3.03604 3.04079 3.07424 Alpha virt. eigenvalues -- 3.10156 3.12870 3.13378 3.17512 3.17831 Alpha virt. eigenvalues -- 3.20528 3.21760 3.22308 3.25223 3.27147 Alpha virt. eigenvalues -- 3.27890 3.28546 3.30532 3.32050 3.33512 Alpha virt. eigenvalues -- 3.35857 3.36817 3.38671 3.40401 3.41459 Alpha virt. eigenvalues -- 3.43343 3.44264 3.45255 3.46420 3.47147 Alpha virt. eigenvalues -- 3.47666 3.49422 3.51418 3.52113 3.53473 Alpha virt. eigenvalues -- 3.54985 3.56253 3.56979 3.58303 3.59257 Alpha virt. eigenvalues -- 3.59901 3.62284 3.64388 3.64742 3.65387 Alpha virt. eigenvalues -- 3.66380 3.68847 3.69738 3.72155 3.72353 Alpha virt. eigenvalues -- 3.74909 3.75856 3.76271 3.77434 3.78183 Alpha virt. eigenvalues -- 3.79958 3.81803 3.83026 3.83784 3.86531 Alpha virt. eigenvalues -- 3.87505 3.88257 3.89343 3.91434 3.92577 Alpha virt. eigenvalues -- 3.93511 3.96065 3.96499 3.97907 3.99785 Alpha virt. eigenvalues -- 4.00256 4.01647 4.03659 4.04775 4.05437 Alpha virt. eigenvalues -- 4.05852 4.07074 4.08357 4.09092 4.09684 Alpha virt. eigenvalues -- 4.10742 4.12696 4.13872 4.14625 4.16603 Alpha virt. eigenvalues -- 4.17837 4.19587 4.20214 4.23009 4.25426 Alpha virt. eigenvalues -- 4.27363 4.29349 4.30509 4.31178 4.33349 Alpha virt. eigenvalues -- 4.34987 4.36539 4.38629 4.39173 4.39650 Alpha virt. eigenvalues -- 4.42725 4.43732 4.45122 4.46205 4.48764 Alpha virt. eigenvalues -- 4.49297 4.51168 4.52184 4.52797 4.54521 Alpha virt. eigenvalues -- 4.56522 4.58041 4.58747 4.60291 4.60717 Alpha virt. eigenvalues -- 4.62277 4.64089 4.64871 4.65902 4.68068 Alpha virt. eigenvalues -- 4.70642 4.72028 4.73744 4.74997 4.76461 Alpha virt. eigenvalues -- 4.79549 4.80684 4.84726 4.85002 4.88079 Alpha virt. eigenvalues -- 4.89446 4.90125 4.91169 4.91754 4.95471 Alpha virt. eigenvalues -- 4.96463 4.98426 4.98973 4.99904 5.02566 Alpha virt. eigenvalues -- 5.03824 5.05946 5.07533 5.10075 5.10619 Alpha virt. eigenvalues -- 5.12560 5.13572 5.15503 5.16180 5.17781 Alpha virt. eigenvalues -- 5.18223 5.19854 5.22781 5.24197 5.25225 Alpha virt. eigenvalues -- 5.26139 5.28928 5.29490 5.31495 5.32807 Alpha virt. eigenvalues -- 5.34575 5.36987 5.41317 5.43237 5.43603 Alpha virt. eigenvalues -- 5.48634 5.49527 5.52306 5.53692 5.56659 Alpha virt. eigenvalues -- 5.57794 5.59883 5.64042 5.64778 5.68272 Alpha virt. eigenvalues -- 5.72501 5.76170 5.81670 5.82836 5.86162 Alpha virt. eigenvalues -- 5.87354 5.88704 5.90292 5.91986 5.94496 Alpha virt. eigenvalues -- 5.97573 5.99787 6.02585 6.06821 6.07450 Alpha virt. eigenvalues -- 6.17933 6.19387 6.21961 6.22638 6.25757 Alpha virt. eigenvalues -- 6.28685 6.29556 6.35544 6.38530 6.40740 Alpha virt. eigenvalues -- 6.41919 6.44195 6.49508 6.50066 6.53214 Alpha virt. eigenvalues -- 6.55329 6.56804 6.59652 6.60667 6.63894 Alpha virt. eigenvalues -- 6.64350 6.67695 6.69144 6.70146 6.74222 Alpha virt. eigenvalues -- 6.77052 6.78671 6.80370 6.81098 6.89173 Alpha virt. eigenvalues -- 6.90048 6.91155 6.94049 6.95649 6.97241 Alpha virt. eigenvalues -- 7.01353 7.05475 7.09125 7.12411 7.14256 Alpha virt. eigenvalues -- 7.16624 7.17791 7.20669 7.26331 7.31186 Alpha virt. eigenvalues -- 7.36903 7.44283 7.49421 7.50707 7.68661 Alpha virt. eigenvalues -- 7.78574 7.84611 7.92139 8.09108 8.29556 Alpha virt. eigenvalues -- 8.33759 13.22006 14.77879 14.82878 15.35208 Alpha virt. eigenvalues -- 17.10770 17.29308 17.33309 17.98958 19.07448 Beta occ. eigenvalues -- -19.36414 -19.31815 -19.31504 -19.30974 -10.36713 Beta occ. eigenvalues -- -10.35511 -10.30469 -10.29676 -10.28412 -1.26477 Beta occ. eigenvalues -- -1.22119 -1.02651 -0.96816 -0.87443 -0.84815 Beta occ. eigenvalues -- -0.80214 -0.71787 -0.68551 -0.61940 -0.60629 Beta occ. eigenvalues -- -0.58611 -0.58067 -0.54564 -0.53449 -0.51911 Beta occ. eigenvalues -- -0.50670 -0.50026 -0.48475 -0.48326 -0.45662 Beta occ. eigenvalues -- -0.44940 -0.43899 -0.42430 -0.40872 -0.35323 Beta occ. eigenvalues -- -0.35076 Beta virt. eigenvalues -- -0.03705 0.02598 0.03588 0.03706 0.04237 Beta virt. eigenvalues -- 0.05339 0.05565 0.05771 0.06299 0.06660 Beta virt. eigenvalues -- 0.07816 0.08333 0.08442 0.10548 0.10866 Beta virt. eigenvalues -- 0.11343 0.11452 0.12145 0.12266 0.12615 Beta virt. eigenvalues -- 0.13093 0.13518 0.13767 0.14139 0.14717 Beta virt. eigenvalues -- 0.14980 0.15287 0.15721 0.16167 0.16711 Beta virt. eigenvalues -- 0.17710 0.17949 0.18437 0.19591 0.19690 Beta virt. eigenvalues -- 0.20167 0.20507 0.21277 0.21941 0.22367 Beta virt. eigenvalues -- 0.23338 0.23705 0.23767 0.24638 0.25264 Beta virt. eigenvalues -- 0.25691 0.25873 0.26506 0.26951 0.27474 Beta virt. eigenvalues -- 0.28034 0.28142 0.29188 0.29298 0.29344 Beta virt. eigenvalues -- 0.30007 0.30559 0.30950 0.31869 0.32204 Beta virt. eigenvalues -- 0.32898 0.33180 0.33524 0.34507 0.34826 Beta virt. eigenvalues -- 0.35275 0.36049 0.36368 0.36538 0.36973 Beta virt. eigenvalues -- 0.37664 0.38004 0.38407 0.38898 0.39311 Beta virt. eigenvalues -- 0.39842 0.40572 0.40836 0.41281 0.41998 Beta virt. eigenvalues -- 0.42456 0.42823 0.43029 0.43599 0.44243 Beta virt. eigenvalues -- 0.44401 0.44724 0.45594 0.45737 0.45938 Beta virt. eigenvalues -- 0.46399 0.46579 0.47169 0.47773 0.49250 Beta virt. eigenvalues -- 0.49540 0.50174 0.50564 0.51457 0.51924 Beta virt. eigenvalues -- 0.53060 0.53275 0.53773 0.54211 0.54449 Beta virt. eigenvalues -- 0.55403 0.55919 0.56692 0.57355 0.57591 Beta virt. eigenvalues -- 0.58768 0.59278 0.60066 0.60413 0.60835 Beta virt. eigenvalues -- 0.61010 0.61742 0.62974 0.63580 0.64173 Beta virt. eigenvalues -- 0.65311 0.66305 0.67153 0.67966 0.68041 Beta virt. eigenvalues -- 0.69142 0.70005 0.70367 0.71139 0.71757 Beta virt. eigenvalues -- 0.73254 0.74095 0.74316 0.74879 0.75413 Beta virt. eigenvalues -- 0.76126 0.77360 0.77857 0.78262 0.78264 Beta virt. eigenvalues -- 0.80104 0.80375 0.81124 0.81737 0.81868 Beta virt. eigenvalues -- 0.82617 0.83083 0.83344 0.84139 0.84330 Beta virt. eigenvalues -- 0.85065 0.86063 0.86252 0.87539 0.88026 Beta virt. eigenvalues -- 0.88365 0.88939 0.89197 0.89587 0.90220 Beta virt. eigenvalues -- 0.91835 0.91909 0.92537 0.92808 0.93243 Beta virt. eigenvalues -- 0.93692 0.95410 0.95626 0.96612 0.97556 Beta virt. eigenvalues -- 0.98239 0.98597 0.99419 0.99772 0.99971 Beta virt. eigenvalues -- 1.00630 1.01475 1.01638 1.02121 1.03272 Beta virt. eigenvalues -- 1.03755 1.04306 1.05160 1.06069 1.06846 Beta virt. eigenvalues -- 1.07237 1.07618 1.08335 1.09132 1.10138 Beta virt. eigenvalues -- 1.10687 1.11521 1.12006 1.12221 1.12707 Beta virt. eigenvalues -- 1.14197 1.14554 1.15482 1.15716 1.16207 Beta virt. eigenvalues -- 1.17107 1.17502 1.18955 1.20452 1.20914 Beta virt. eigenvalues -- 1.21440 1.22570 1.23048 1.23835 1.24492 Beta virt. eigenvalues -- 1.25505 1.26116 1.26384 1.27510 1.29183 Beta virt. eigenvalues -- 1.29587 1.30611 1.30867 1.31095 1.32143 Beta virt. eigenvalues -- 1.33165 1.33915 1.34249 1.36022 1.36915 Beta virt. eigenvalues -- 1.37826 1.38649 1.39041 1.39853 1.40285 Beta virt. eigenvalues -- 1.41329 1.41894 1.42849 1.43258 1.44513 Beta virt. eigenvalues -- 1.45223 1.46086 1.46355 1.47804 1.48422 Beta virt. eigenvalues -- 1.50006 1.50391 1.51453 1.51928 1.52341 Beta virt. eigenvalues -- 1.53412 1.53700 1.55292 1.55675 1.56562 Beta virt. eigenvalues -- 1.57547 1.58296 1.58842 1.59849 1.60489 Beta virt. eigenvalues -- 1.61216 1.62039 1.62092 1.62740 1.63990 Beta virt. eigenvalues -- 1.64750 1.65035 1.66190 1.66707 1.67490 Beta virt. eigenvalues -- 1.67923 1.68125 1.69490 1.71338 1.72042 Beta virt. eigenvalues -- 1.72262 1.73680 1.73996 1.75387 1.75595 Beta virt. eigenvalues -- 1.76264 1.76700 1.76965 1.78096 1.78469 Beta virt. eigenvalues -- 1.80115 1.80836 1.81756 1.82858 1.83505 Beta virt. eigenvalues -- 1.84602 1.85535 1.85883 1.86307 1.87977 Beta virt. eigenvalues -- 1.88389 1.89958 1.90873 1.92429 1.93307 Beta virt. eigenvalues -- 1.94263 1.95269 1.96173 1.97107 1.98279 Beta virt. eigenvalues -- 1.99148 1.99810 2.00447 2.01767 2.03134 Beta virt. eigenvalues -- 2.03950 2.04866 2.05990 2.07683 2.08335 Beta virt. eigenvalues -- 2.08931 2.10861 2.11511 2.13100 2.13334 Beta virt. eigenvalues -- 2.14310 2.15412 2.16161 2.16664 2.17011 Beta virt. eigenvalues -- 2.18715 2.19186 2.19607 2.20517 2.20944 Beta virt. eigenvalues -- 2.23036 2.24419 2.25233 2.26086 2.27121 Beta virt. eigenvalues -- 2.28767 2.29983 2.32601 2.32728 2.33366 Beta virt. eigenvalues -- 2.34584 2.36640 2.37197 2.37887 2.39099 Beta virt. eigenvalues -- 2.40920 2.42401 2.43634 2.43972 2.46072 Beta virt. eigenvalues -- 2.46951 2.47728 2.48508 2.50863 2.51856 Beta virt. eigenvalues -- 2.54111 2.55227 2.57012 2.57636 2.59418 Beta virt. eigenvalues -- 2.61833 2.64488 2.65136 2.68131 2.69646 Beta virt. eigenvalues -- 2.70521 2.72043 2.73595 2.74532 2.76792 Beta virt. eigenvalues -- 2.77749 2.80408 2.82243 2.84567 2.85733 Beta virt. eigenvalues -- 2.87032 2.89124 2.90790 2.92867 2.95294 Beta virt. eigenvalues -- 2.98276 2.98797 2.99178 3.03789 3.04190 Beta virt. eigenvalues -- 3.07971 3.10359 3.12961 3.13489 3.17744 Beta virt. eigenvalues -- 3.18045 3.20699 3.21977 3.23056 3.25476 Beta virt. eigenvalues -- 3.27267 3.28010 3.28687 3.30679 3.32122 Beta virt. eigenvalues -- 3.33753 3.36001 3.37028 3.39034 3.40522 Beta virt. eigenvalues -- 3.41692 3.43553 3.44328 3.45289 3.46493 Beta virt. eigenvalues -- 3.47239 3.47764 3.49455 3.51461 3.52161 Beta virt. eigenvalues -- 3.53509 3.55031 3.56340 3.57097 3.58396 Beta virt. eigenvalues -- 3.59317 3.60049 3.62369 3.64430 3.64789 Beta virt. eigenvalues -- 3.65409 3.66467 3.68899 3.69778 3.72199 Beta virt. eigenvalues -- 3.72418 3.74955 3.75883 3.76291 3.77461 Beta virt. eigenvalues -- 3.78209 3.80026 3.81866 3.83068 3.83802 Beta virt. eigenvalues -- 3.86618 3.87535 3.88340 3.89388 3.91499 Beta virt. eigenvalues -- 3.92630 3.93557 3.96131 3.96580 3.97954 Beta virt. eigenvalues -- 3.99854 4.00352 4.01692 4.03806 4.04855 Beta virt. eigenvalues -- 4.05550 4.05938 4.07136 4.08404 4.09131 Beta virt. eigenvalues -- 4.09750 4.10801 4.12734 4.13973 4.14660 Beta virt. eigenvalues -- 4.16683 4.17981 4.19672 4.20247 4.23128 Beta virt. eigenvalues -- 4.25632 4.27446 4.29845 4.30859 4.31384 Beta virt. eigenvalues -- 4.33420 4.35724 4.37154 4.38644 4.39201 Beta virt. eigenvalues -- 4.40339 4.42889 4.43921 4.45243 4.46611 Beta virt. eigenvalues -- 4.49419 4.49644 4.51400 4.52652 4.53560 Beta virt. eigenvalues -- 4.54796 4.56571 4.58234 4.58801 4.60520 Beta virt. eigenvalues -- 4.60908 4.62523 4.64178 4.65142 4.66163 Beta virt. eigenvalues -- 4.68211 4.70702 4.72486 4.74081 4.75091 Beta virt. eigenvalues -- 4.76644 4.79652 4.80977 4.84795 4.85176 Beta virt. eigenvalues -- 4.88327 4.89577 4.90186 4.91332 4.91902 Beta virt. eigenvalues -- 4.95531 4.96694 4.98479 4.99077 5.00101 Beta virt. eigenvalues -- 5.02648 5.03862 5.06010 5.07563 5.10162 Beta virt. eigenvalues -- 5.10645 5.12589 5.13621 5.15603 5.16234 Beta virt. eigenvalues -- 5.17856 5.18269 5.19915 5.22841 5.24252 Beta virt. eigenvalues -- 5.25265 5.26187 5.28978 5.29580 5.31538 Beta virt. eigenvalues -- 5.32832 5.34651 5.37036 5.41364 5.43288 Beta virt. eigenvalues -- 5.43643 5.48666 5.49545 5.52375 5.53765 Beta virt. eigenvalues -- 5.56744 5.57853 5.59906 5.64085 5.64832 Beta virt. eigenvalues -- 5.68402 5.73076 5.76522 5.81737 5.83035 Beta virt. eigenvalues -- 5.86705 5.87504 5.88949 5.90490 5.92357 Beta virt. eigenvalues -- 5.95637 5.97747 6.00251 6.03334 6.07148 Beta virt. eigenvalues -- 6.08100 6.18019 6.22416 6.23315 6.24662 Beta virt. eigenvalues -- 6.28723 6.29470 6.30156 6.36163 6.38885 Beta virt. eigenvalues -- 6.41430 6.42217 6.46074 6.49878 6.51051 Beta virt. eigenvalues -- 6.54462 6.55897 6.57210 6.60400 6.61974 Beta virt. eigenvalues -- 6.64312 6.65542 6.68262 6.70154 6.70787 Beta virt. eigenvalues -- 6.74381 6.80324 6.81107 6.82413 6.84327 Beta virt. eigenvalues -- 6.89826 6.90716 6.91631 6.94274 6.96988 Beta virt. eigenvalues -- 7.00234 7.02958 7.06305 7.09341 7.14755 Beta virt. eigenvalues -- 7.16733 7.17455 7.17998 7.21659 7.29054 Beta virt. eigenvalues -- 7.31299 7.38452 7.47275 7.49481 7.50741 Beta virt. eigenvalues -- 7.68696 7.79577 7.84641 7.93376 8.09111 Beta virt. eigenvalues -- 8.30427 8.33885 13.24965 14.77884 14.84241 Beta virt. eigenvalues -- 15.35216 17.10773 17.29314 17.33307 17.98972 Beta virt. eigenvalues -- 19.07450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421911 0.280652 -0.047973 -0.032627 0.046558 -0.009069 2 C 0.280652 6.080233 0.411753 0.489048 -0.110697 -0.106412 3 H -0.047973 0.411753 0.405403 0.020417 -0.056459 0.006640 4 H -0.032627 0.489048 0.020417 0.397972 -0.062763 -0.023210 5 C 0.046558 -0.110697 -0.056459 -0.062763 5.906949 0.260161 6 H -0.009069 -0.106412 0.006640 -0.023210 0.260161 0.595061 7 C -0.029883 0.109396 0.026822 0.013047 -0.052429 -0.002481 8 H 0.002503 0.017113 -0.002411 0.003419 -0.091251 -0.060577 9 H 0.012257 -0.080220 -0.031024 -0.009316 -0.042351 0.019154 10 C 0.005167 -0.073503 -0.020719 -0.002173 0.054146 -0.027483 11 H 0.003102 -0.005169 0.001523 -0.000618 -0.008917 -0.014393 12 C -0.003107 0.002682 0.003922 -0.001261 0.006860 0.014556 13 H -0.000413 0.000014 0.000048 -0.000083 0.011774 0.002821 14 H -0.000511 0.002078 0.000976 0.000104 0.002589 -0.000148 15 H -0.000100 -0.000180 0.000266 -0.000073 -0.000921 0.000798 16 O -0.004407 0.036126 0.008483 0.008725 -0.328618 -0.041759 17 O 0.005618 -0.014107 -0.012630 -0.002033 -0.049728 -0.013885 18 H 0.000044 0.013893 0.003201 0.001381 0.002222 0.001532 19 O 0.006828 0.006166 -0.000641 0.000000 -0.014531 -0.025798 20 O 0.001640 -0.002944 0.000006 -0.000037 -0.002937 0.003674 7 8 9 10 11 12 1 H -0.029883 0.002503 0.012257 0.005167 0.003102 -0.003107 2 C 0.109396 0.017113 -0.080220 -0.073503 -0.005169 0.002682 3 H 0.026822 -0.002411 -0.031024 -0.020719 0.001523 0.003922 4 H 0.013047 0.003419 -0.009316 -0.002173 -0.000618 -0.001261 5 C -0.052429 -0.091251 -0.042351 0.054146 -0.008917 0.006860 6 H -0.002481 -0.060577 0.019154 -0.027483 -0.014393 0.014556 7 C 5.791850 0.418707 0.220621 -0.157526 -0.056905 0.066634 8 H 0.418707 0.682515 -0.074820 -0.036776 0.042319 -0.077254 9 H 0.220621 -0.074820 0.666828 0.020787 -0.025864 0.000444 10 C -0.157526 -0.036776 0.020787 5.993948 0.374449 -0.342914 11 H -0.056905 0.042319 -0.025864 0.374449 0.573519 -0.148873 12 C 0.066634 -0.077254 0.000444 -0.342914 -0.148873 6.234121 13 H -0.009376 -0.034034 -0.001526 -0.063028 -0.015189 0.420259 14 H 0.006428 0.004392 -0.019520 0.024538 0.011851 0.371517 15 H -0.007237 -0.007468 0.002986 -0.062311 -0.037471 0.474268 16 O 0.061861 0.027528 0.029954 0.014437 0.002451 -0.006044 17 O 0.011055 -0.005085 -0.026090 -0.010694 -0.000748 0.004812 18 H 0.013463 -0.004152 -0.006879 -0.009275 -0.001206 0.001625 19 O 0.053380 -0.003132 -0.004442 -0.079054 -0.053548 0.073517 20 O -0.016826 -0.001897 -0.002003 -0.133867 0.057538 0.031261 13 14 15 16 17 18 1 H -0.000413 -0.000511 -0.000100 -0.004407 0.005618 0.000044 2 C 0.000014 0.002078 -0.000180 0.036126 -0.014107 0.013893 3 H 0.000048 0.000976 0.000266 0.008483 -0.012630 0.003201 4 H -0.000083 0.000104 -0.000073 0.008725 -0.002033 0.001381 5 C 0.011774 0.002589 -0.000921 -0.328618 -0.049728 0.002222 6 H 0.002821 -0.000148 0.000798 -0.041759 -0.013885 0.001532 7 C -0.009376 0.006428 -0.007237 0.061861 0.011055 0.013463 8 H -0.034034 0.004392 -0.007468 0.027528 -0.005085 -0.004152 9 H -0.001526 -0.019520 0.002986 0.029954 -0.026090 -0.006879 10 C -0.063028 0.024538 -0.062311 0.014437 -0.010694 -0.009275 11 H -0.015189 0.011851 -0.037471 0.002451 -0.000748 -0.001206 12 C 0.420259 0.371517 0.474268 -0.006044 0.004812 0.001625 13 H 0.416595 -0.001494 -0.004833 -0.001056 0.000847 0.000203 14 H -0.001494 0.363879 -0.013053 -0.000424 0.000337 0.000086 15 H -0.004833 -0.013053 0.382994 -0.000581 0.000359 0.000108 16 O -0.001056 -0.000424 -0.000581 8.811938 -0.098606 0.009742 17 O 0.000847 0.000337 0.000359 -0.098606 8.333669 0.157695 18 H 0.000203 0.000086 0.000108 0.009742 0.157695 0.662520 19 O 0.021214 -0.002601 0.008156 0.007298 -0.001017 0.000037 20 O 0.008664 -0.002567 -0.001597 -0.000405 0.000048 0.000017 19 20 1 H 0.006828 0.001640 2 C 0.006166 -0.002944 3 H -0.000641 0.000006 4 H 0.000000 -0.000037 5 C -0.014531 -0.002937 6 H -0.025798 0.003674 7 C 0.053380 -0.016826 8 H -0.003132 -0.001897 9 H -0.004442 -0.002003 10 C -0.079054 -0.133867 11 H -0.053548 0.057538 12 C 0.073517 0.031261 13 H 0.021214 0.008664 14 H -0.002601 -0.002567 15 H 0.008156 -0.001597 16 O 0.007298 -0.000405 17 O -0.001017 0.000048 18 H 0.000037 0.000017 19 O 8.493163 -0.249491 20 O -0.249491 8.696830 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005188 0.004423 -0.003020 -0.000394 -0.000324 -0.003143 2 C 0.004423 0.003190 -0.003544 -0.001802 0.000742 -0.003998 3 H -0.003020 -0.003544 0.003695 0.000749 -0.000647 0.001827 4 H -0.000394 -0.001802 0.000749 -0.000320 0.000317 0.000954 5 C -0.000324 0.000742 -0.000647 0.000317 0.000903 -0.001096 6 H -0.003143 -0.003998 0.001827 0.000954 -0.001096 0.016454 7 C 0.002005 0.003297 -0.000380 0.000171 -0.009373 -0.011434 8 H -0.000167 -0.003733 0.000455 -0.000341 0.008424 0.006406 9 H 0.000175 0.004027 -0.001497 0.000372 -0.002694 -0.003441 10 C -0.003816 -0.005136 0.002672 0.000534 0.000562 0.004124 11 H -0.003154 -0.004162 0.000809 -0.000154 0.005050 0.004142 12 C 0.000691 0.003024 0.000100 0.000245 -0.002386 -0.002614 13 H -0.000009 0.000219 -0.000001 0.000026 -0.000754 -0.000107 14 H 0.000137 -0.000118 -0.000072 -0.000023 0.000158 -0.000101 15 H -0.000057 0.000371 0.000060 0.000037 -0.000241 -0.000014 16 O 0.000765 0.001214 -0.001088 -0.000190 0.000868 -0.003860 17 O -0.000158 -0.000080 0.000296 0.000067 -0.000199 0.000559 18 H 0.000014 0.000058 -0.000017 0.000004 0.000017 -0.000053 19 O 0.002565 0.003929 -0.000667 -0.000354 -0.000578 -0.007811 20 O -0.001399 -0.002658 0.000203 -0.000018 -0.000154 0.003486 7 8 9 10 11 12 1 H 0.002005 -0.000167 0.000175 -0.003816 -0.003154 0.000691 2 C 0.003297 -0.003733 0.004027 -0.005136 -0.004162 0.003024 3 H -0.000380 0.000455 -0.001497 0.002672 0.000809 0.000100 4 H 0.000171 -0.000341 0.000372 0.000534 -0.000154 0.000245 5 C -0.009373 0.008424 -0.002694 0.000562 0.005050 -0.002386 6 H -0.011434 0.006406 -0.003441 0.004124 0.004142 -0.002614 7 C 0.034735 -0.005284 0.002425 -0.014704 -0.003379 -0.005697 8 H -0.005284 -0.019062 0.009342 -0.008330 -0.005988 0.016835 9 H 0.002425 0.009342 -0.008025 0.004680 0.005585 -0.012990 10 C -0.014704 -0.008330 0.004680 -0.061467 -0.006845 0.044757 11 H -0.003379 -0.005988 0.005585 -0.006845 -0.006353 0.018658 12 C -0.005697 0.016835 -0.012990 0.044757 0.018658 -0.018226 13 H 0.002430 0.002377 -0.000493 0.006982 0.002862 -0.011994 14 H 0.000119 -0.000841 0.001010 -0.009601 -0.001704 0.008508 15 H -0.002039 0.001531 -0.001449 0.014708 0.004204 -0.008573 16 O 0.002112 -0.002758 0.002270 -0.001608 -0.000785 0.000335 17 O 0.000087 0.000587 -0.000833 0.000323 0.000111 -0.000079 18 H 0.000022 0.000053 -0.000028 -0.000064 0.000011 -0.000036 19 O 0.014718 -0.001164 0.002066 0.031662 -0.010010 -0.035234 20 O 0.000138 0.000272 -0.000176 -0.006152 0.004566 0.005638 13 14 15 16 17 18 1 H -0.000009 0.000137 -0.000057 0.000765 -0.000158 0.000014 2 C 0.000219 -0.000118 0.000371 0.001214 -0.000080 0.000058 3 H -0.000001 -0.000072 0.000060 -0.001088 0.000296 -0.000017 4 H 0.000026 -0.000023 0.000037 -0.000190 0.000067 0.000004 5 C -0.000754 0.000158 -0.000241 0.000868 -0.000199 0.000017 6 H -0.000107 -0.000101 -0.000014 -0.003860 0.000559 -0.000053 7 C 0.002430 0.000119 -0.002039 0.002112 0.000087 0.000022 8 H 0.002377 -0.000841 0.001531 -0.002758 0.000587 0.000053 9 H -0.000493 0.001010 -0.001449 0.002270 -0.000833 -0.000028 10 C 0.006982 -0.009601 0.014708 -0.001608 0.000323 -0.000064 11 H 0.002862 -0.001704 0.004204 -0.000785 0.000111 0.000011 12 C -0.011994 0.008508 -0.008573 0.000335 -0.000079 -0.000036 13 H 0.000527 0.001575 -0.002601 -0.000030 -0.000005 -0.000013 14 H 0.001575 -0.001181 0.001899 0.000049 -0.000009 0.000008 15 H -0.002601 0.001899 -0.005860 -0.000005 0.000003 -0.000005 16 O -0.000030 0.000049 -0.000005 0.002963 -0.000806 0.000030 17 O -0.000005 -0.000009 0.000003 -0.000806 0.000368 0.000005 18 H -0.000013 0.000008 -0.000005 0.000030 0.000005 0.000006 19 O 0.002244 0.001328 -0.009817 0.000815 -0.000083 0.000014 20 O -0.002719 0.000148 0.003977 -0.000258 0.000028 0.000000 19 20 1 H 0.002565 -0.001399 2 C 0.003929 -0.002658 3 H -0.000667 0.000203 4 H -0.000354 -0.000018 5 C -0.000578 -0.000154 6 H -0.007811 0.003486 7 C 0.014718 0.000138 8 H -0.001164 0.000272 9 H 0.002066 -0.000176 10 C 0.031662 -0.006152 11 H -0.010010 0.004566 12 C -0.035234 0.005638 13 H 0.002244 -0.002719 14 H 0.001328 0.000148 15 H -0.009817 0.003977 16 O 0.000815 -0.000258 17 O -0.000083 0.000028 18 H 0.000014 0.000000 19 O 0.438608 -0.150286 20 O -0.150286 0.860349 Mulliken charges and spin densities: 1 2 1 H 0.341811 0.000324 2 C -1.055923 -0.000736 3 H 0.282397 -0.000069 4 H 0.200082 -0.000120 5 C 0.530345 -0.001406 6 H 0.420818 0.000281 7 C -0.460597 0.009970 8 H 0.200361 -0.001387 9 H 0.351025 0.000327 10 C 0.531853 -0.006720 11 H 0.302149 0.003466 12 C -1.127026 0.000963 13 H 0.248596 0.000517 14 H 0.251543 0.001288 15 H 0.265891 -0.003870 16 O -0.536642 0.000035 17 O -0.279817 0.000182 18 H 0.153743 0.000025 19 O -0.235504 0.281945 20 O -0.385103 0.714986 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.231634 -0.000602 5 C 0.951163 -0.001125 7 C 0.090789 0.008910 10 C 0.834001 -0.003254 12 C -0.360995 -0.001102 16 O -0.536642 0.000035 17 O -0.126075 0.000207 19 O -0.235504 0.281945 20 O -0.385103 0.714986 Electronic spatial extent (au): = 1600.5705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6953 Y= 2.6401 Z= 0.9595 Tot= 2.8939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3260 YY= -51.3036 ZZ= -54.7342 XY= -1.5305 XZ= -3.2322 YZ= -2.3656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8714 YY= 5.1510 ZZ= 1.7204 XY= -1.5305 XZ= -3.2322 YZ= -2.3656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7255 YYY= 2.9649 ZZZ= -4.8552 XYY= 14.7666 XXY= 27.7916 XXZ= -2.8678 XZZ= 1.7082 YZZ= 1.8393 YYZ= -3.5134 XYZ= -4.2298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.4544 YYYY= -388.7655 ZZZZ= -202.3366 XXXY= 41.2963 XXXZ= -37.4814 YYYX= 31.5184 YYYZ= -0.9188 ZZZX= -0.0977 ZZZY= 3.1519 XXYY= -267.1344 XXZZ= -262.6482 YYZZ= -94.8359 XXYZ= -25.2254 YYXZ= -10.8102 ZZXY= 9.7223 N-N= 4.884089444614D+02 E-N=-2.143565958220D+03 KE= 4.946832583720D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05438 0.01940 0.01814 2 C(13) 0.00016 0.18472 0.06591 0.06162 3 H(1) -0.00001 -0.02968 -0.01059 -0.00990 4 H(1) 0.00001 0.03499 0.01249 0.01167 5 C(13) 0.00022 0.24319 0.08678 0.08112 6 H(1) 0.00013 0.59622 0.21275 0.19888 7 C(13) 0.00033 0.37354 0.13329 0.12460 8 H(1) -0.00013 -0.56027 -0.19992 -0.18689 9 H(1) -0.00039 -1.73251 -0.61820 -0.57790 10 C(13) -0.00971 -10.91168 -3.89356 -3.63975 11 H(1) 0.00240 10.71167 3.82219 3.57303 12 C(13) 0.00535 6.01139 2.14501 2.00518 13 H(1) -0.00017 -0.76423 -0.27270 -0.25492 14 H(1) -0.00005 -0.23766 -0.08480 -0.07927 15 H(1) -0.00027 -1.21259 -0.43268 -0.40448 16 O(17) 0.00028 -0.17151 -0.06120 -0.05721 17 O(17) 0.00008 -0.05138 -0.01833 -0.01714 18 H(1) 0.00000 -0.00210 -0.00075 -0.00070 19 O(17) 0.04015 -24.33765 -8.68428 -8.11817 20 O(17) 0.03825 -23.18741 -8.27384 -7.73449 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002964 -0.002683 -0.000281 2 Atom 0.003188 -0.002058 -0.001130 3 Atom 0.001637 -0.001307 -0.000330 4 Atom 0.001962 -0.001031 -0.000931 5 Atom 0.006219 -0.003408 -0.002811 6 Atom 0.008917 -0.004363 -0.004554 7 Atom 0.004992 -0.000289 -0.004703 8 Atom 0.003100 0.000774 -0.003874 9 Atom 0.001664 0.000075 -0.001739 10 Atom 0.000035 0.002977 -0.003012 11 Atom -0.001486 -0.006273 0.007759 12 Atom -0.000067 0.011094 -0.011026 13 Atom -0.004918 0.009063 -0.004145 14 Atom -0.002259 0.003092 -0.000833 15 Atom -0.005011 0.009233 -0.004221 16 Atom 0.002546 -0.001175 -0.001372 17 Atom 0.001822 -0.000920 -0.000902 18 Atom 0.000952 -0.000340 -0.000612 19 Atom 0.007372 0.506070 -0.513442 20 Atom 0.050246 0.960527 -1.010772 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001551 0.004035 -0.001266 2 Atom -0.000503 0.002245 -0.000288 3 Atom 0.000260 0.001677 0.000125 4 Atom -0.000813 0.001009 -0.000293 5 Atom 0.001448 0.001409 0.000680 6 Atom -0.001786 -0.002120 0.000385 7 Atom 0.007628 0.000895 0.000458 8 Atom 0.005729 -0.001460 -0.001332 9 Atom 0.003103 0.001597 0.001144 10 Atom 0.008218 0.004732 0.010328 11 Atom 0.006000 0.010433 0.008580 12 Atom -0.012175 -0.005520 0.010893 13 Atom 0.000241 0.000176 -0.000904 14 Atom 0.001464 0.001191 0.004180 15 Atom -0.002567 -0.002533 0.007986 16 Atom 0.000550 -0.000442 -0.000372 17 Atom 0.001254 0.000853 0.000198 18 Atom 0.000666 -0.000026 -0.000042 19 Atom -1.039197 0.514698 -0.570238 20 Atom -1.993311 0.891157 -1.103258 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.738 -0.620 -0.580 -0.1750 0.7980 0.5766 1 H(1) Bbb -0.0029 -1.539 -0.549 -0.513 -0.5658 -0.5608 0.6044 Bcc 0.0061 3.277 1.169 1.093 0.8057 -0.2205 0.5497 Baa -0.0022 -0.291 -0.104 -0.097 -0.1855 0.7670 0.6143 2 C(13) Bbb -0.0020 -0.272 -0.097 -0.091 -0.3561 -0.6351 0.6854 Bcc 0.0042 0.563 0.201 0.188 0.9158 -0.0916 0.3910 Baa -0.0013 -0.713 -0.255 -0.238 -0.2572 0.9137 0.3147 3 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 -0.4295 -0.3998 0.8097 Bcc 0.0026 1.397 0.499 0.466 0.8656 0.0731 0.4953 Baa -0.0013 -0.683 -0.244 -0.228 -0.0700 0.6551 0.7523 4 H(1) Bbb -0.0012 -0.646 -0.230 -0.215 0.3714 0.7170 -0.5899 Bcc 0.0025 1.329 0.474 0.443 0.9258 -0.2381 0.2935 Baa -0.0039 -0.520 -0.186 -0.174 -0.0585 0.8750 -0.4805 5 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 -0.2089 0.4599 0.8630 Bcc 0.0067 0.895 0.319 0.298 0.9762 0.1508 0.1559 Baa -0.0049 -2.624 -0.936 -0.875 0.1024 -0.3236 0.9406 6 H(1) Bbb -0.0046 -2.436 -0.869 -0.813 0.1719 0.9371 0.3037 Bcc 0.0095 5.060 1.805 1.688 0.9798 -0.1306 -0.1516 Baa -0.0057 -0.771 -0.275 -0.257 -0.5810 0.8004 0.1477 7 C(13) Bbb -0.0047 -0.637 -0.227 -0.212 0.0331 -0.1581 0.9869 Bcc 0.0105 1.408 0.502 0.470 0.8132 0.5783 0.0653 Baa -0.0042 -2.259 -0.806 -0.753 -0.0765 0.3371 0.9383 8 H(1) Bbb -0.0039 -2.067 -0.738 -0.689 -0.6418 0.7036 -0.3051 Bcc 0.0081 4.326 1.544 1.443 0.7631 0.6256 -0.1626 Baa -0.0024 -1.285 -0.459 -0.429 -0.5899 0.4189 0.6903 9 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 -0.2804 0.6954 -0.6617 Bcc 0.0047 2.494 0.890 0.832 0.7572 0.5838 0.2928 Baa -0.0110 -1.471 -0.525 -0.491 0.1640 -0.6479 0.7439 10 C(13) Bbb -0.0053 -0.706 -0.252 -0.236 0.8482 -0.2924 -0.4417 Bcc 0.0162 2.177 0.777 0.726 0.5037 0.7034 0.5015 Baa -0.0107 -5.691 -2.031 -1.898 -0.3193 0.9153 -0.2454 11 H(1) Bbb -0.0082 -4.392 -1.567 -1.465 0.8001 0.1217 -0.5873 Bcc 0.0189 10.083 3.598 3.363 0.5077 0.3839 0.7712 Baa -0.0155 -2.082 -0.743 -0.694 0.0505 -0.3585 0.9322 12 C(13) Bbb -0.0077 -1.034 -0.369 -0.345 0.8659 0.4808 0.1380 Bcc 0.0232 3.116 1.112 1.039 -0.4976 0.8002 0.3347 Baa -0.0050 -2.652 -0.946 -0.885 0.9696 -0.0323 -0.2426 13 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.2442 0.0617 0.9678 Bcc 0.0091 4.871 1.738 1.625 0.0162 0.9976 -0.0677 Baa -0.0035 -1.890 -0.674 -0.630 -0.2363 -0.4801 0.8448 14 H(1) Bbb -0.0026 -1.399 -0.499 -0.467 0.9471 -0.3082 0.0897 Bcc 0.0062 3.289 1.174 1.097 0.2173 0.8212 0.5276 Baa -0.0084 -4.506 -1.608 -1.503 0.3860 -0.3327 0.8604 15 H(1) Bbb -0.0051 -2.734 -0.976 -0.912 0.9047 0.3189 -0.2826 Bcc 0.0136 7.240 2.584 2.415 -0.1804 0.8875 0.4241 Baa -0.0017 0.120 0.043 0.040 0.0043 0.6066 0.7950 16 O(17) Bbb -0.0010 0.074 0.027 0.025 -0.1936 0.7805 -0.5944 Bcc 0.0027 -0.194 -0.069 -0.065 0.9811 0.1513 -0.1208 Baa -0.0015 0.105 0.037 0.035 -0.4117 0.8484 0.3326 17 O(17) Bbb -0.0011 0.078 0.028 0.026 -0.0937 -0.4025 0.9106 Bcc 0.0025 -0.183 -0.065 -0.061 0.9065 0.3438 0.2452 Baa -0.0006 -0.345 -0.123 -0.115 -0.2828 0.7044 0.6510 18 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 0.2690 -0.5932 0.7588 Bcc 0.0012 0.659 0.235 0.220 0.9207 0.3897 -0.0217 Baa -0.8508 61.561 21.966 20.534 0.7408 0.3189 -0.5912 19 O(17) Bbb -0.7524 54.440 19.425 18.159 0.3253 0.5998 0.7310 Bcc 1.6031 -116.000 -41.392 -38.694 -0.5878 0.7338 -0.3406 Baa -1.5413 111.526 39.795 37.201 0.8080 0.5454 -0.2229 20 O(17) Bbb -1.5045 108.867 38.846 36.314 -0.0155 0.3980 0.9173 Bcc 3.0458 -220.392 -78.641 -73.515 -0.5890 0.7377 -0.3300 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002871825 0.001915335 -0.001779195 2 6 -0.000325046 0.000607662 -0.000723649 3 1 -0.001486968 -0.001768399 -0.002927038 4 1 -0.002732121 0.003056859 0.000146269 5 6 0.003964475 0.001545642 -0.001907714 6 1 0.000544332 0.002177211 0.002843345 7 6 -0.000239155 -0.000495616 0.000555885 8 1 0.000004947 -0.001896544 0.003278790 9 1 -0.001456420 -0.002489096 -0.002014272 10 6 -0.002474120 -0.003283582 -0.004398425 11 1 0.000589158 0.001745947 -0.002352989 12 6 0.001081004 -0.000511973 0.000157002 13 1 0.000497698 -0.002332188 0.003057030 14 1 -0.000895973 -0.002759528 -0.002900572 15 1 0.003793813 0.000529679 -0.000839858 16 8 0.000790316 0.008501070 0.014161217 17 8 -0.005835818 -0.002699048 -0.017644573 18 1 -0.003496333 -0.008314658 0.007723531 19 8 -0.012405193 -0.004658770 0.011132948 20 8 0.017209578 0.011129995 -0.005567732 ------------------------------------------------------------------- Cartesian Forces: Max 0.017644573 RMS 0.005355048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021179324 RMS 0.003933787 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00394 0.00397 0.00426 0.00461 Eigenvalues --- 0.00626 0.01199 0.03310 0.03579 0.03920 Eigenvalues --- 0.04521 0.04787 0.05000 0.05528 0.05639 Eigenvalues --- 0.05703 0.05773 0.07797 0.08003 0.08730 Eigenvalues --- 0.12489 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16740 0.17802 Eigenvalues --- 0.19224 0.20299 0.21995 0.25000 0.25000 Eigenvalues --- 0.28700 0.29599 0.29821 0.30073 0.33903 Eigenvalues --- 0.33966 0.34094 0.34124 0.34149 0.34158 Eigenvalues --- 0.34257 0.34286 0.34340 0.34376 0.34501 Eigenvalues --- 0.35996 0.39968 0.52690 0.61349 RFO step: Lambda=-3.80568415D-03 EMin= 2.63686471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04449278 RMS(Int)= 0.00125352 Iteration 2 RMS(Cart)= 0.00118777 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07064 -0.00382 0.00000 -0.01106 -0.01106 2.05958 R2 2.06898 -0.00367 0.00000 -0.01060 -0.01060 2.05838 R3 2.06851 -0.00408 0.00000 -0.01177 -0.01177 2.05674 R4 2.88770 -0.00666 0.00000 -0.02220 -0.02220 2.86549 R5 2.07388 -0.00352 0.00000 -0.01025 -0.01025 2.06363 R6 2.90634 -0.00744 0.00000 -0.02557 -0.02557 2.88077 R7 2.71596 -0.00986 0.00000 -0.02444 -0.02444 2.69153 R8 2.07494 -0.00378 0.00000 -0.01103 -0.01103 2.06392 R9 2.07172 -0.00350 0.00000 -0.01015 -0.01015 2.06156 R10 2.88321 -0.00738 0.00000 -0.02445 -0.02445 2.85877 R11 2.06701 -0.00293 0.00000 -0.00843 -0.00843 2.05858 R12 2.87817 -0.00676 0.00000 -0.02219 -0.02219 2.85598 R13 2.79792 -0.00964 0.00000 -0.02764 -0.02764 2.77028 R14 2.07080 -0.00382 0.00000 -0.01106 -0.01106 2.05974 R15 2.07121 -0.00407 0.00000 -0.01179 -0.01179 2.05942 R16 2.06761 -0.00388 0.00000 -0.01118 -0.01118 2.05643 R17 2.77388 -0.01748 0.00000 -0.04805 -0.04805 2.72583 R18 1.83944 -0.01186 0.00000 -0.02235 -0.02235 1.81709 R19 2.49888 -0.02118 0.00000 -0.03431 -0.03431 2.46457 A1 1.89514 0.00062 0.00000 0.00247 0.00245 1.89759 A2 1.88412 0.00058 0.00000 0.00385 0.00385 1.88796 A3 1.93399 -0.00082 0.00000 -0.00554 -0.00555 1.92845 A4 1.89262 0.00059 0.00000 0.00468 0.00468 1.89730 A5 1.94117 -0.00065 0.00000 -0.00414 -0.00415 1.93702 A6 1.91539 -0.00026 0.00000 -0.00085 -0.00085 1.91454 A7 1.91175 0.00022 0.00000 0.00146 0.00144 1.91318 A8 2.00557 -0.00148 0.00000 -0.01132 -0.01135 1.99422 A9 1.94542 0.00085 0.00000 0.00200 0.00193 1.94736 A10 1.90890 0.00049 0.00000 0.00238 0.00238 1.91129 A11 1.74563 0.00029 0.00000 0.01222 0.01221 1.75784 A12 1.92861 -0.00010 0.00000 -0.00339 -0.00342 1.92519 A13 1.89348 0.00068 0.00000 0.00339 0.00340 1.89688 A14 1.90205 0.00078 0.00000 0.00188 0.00184 1.90389 A15 2.01236 -0.00249 0.00000 -0.01269 -0.01270 1.99966 A16 1.87123 -0.00021 0.00000 0.00470 0.00469 1.87591 A17 1.89975 0.00087 0.00000 0.00460 0.00460 1.90435 A18 1.88019 0.00050 0.00000 -0.00074 -0.00076 1.87943 A19 1.95561 0.00003 0.00000 -0.00203 -0.00203 1.95359 A20 1.98807 -0.00085 0.00000 -0.00598 -0.00599 1.98208 A21 1.84599 0.00012 0.00000 -0.00037 -0.00037 1.84562 A22 1.92819 0.00039 0.00000 0.00278 0.00277 1.93096 A23 1.83690 0.00005 0.00000 0.00480 0.00479 1.84169 A24 1.90007 0.00032 0.00000 0.00167 0.00166 1.90174 A25 1.93667 -0.00076 0.00000 -0.00490 -0.00490 1.93177 A26 1.91643 -0.00049 0.00000 -0.00303 -0.00304 1.91339 A27 1.92441 -0.00049 0.00000 -0.00270 -0.00271 1.92171 A28 1.89328 0.00057 0.00000 0.00286 0.00285 1.89613 A29 1.90051 0.00066 0.00000 0.00411 0.00410 1.90461 A30 1.89167 0.00057 0.00000 0.00401 0.00400 1.89567 A31 1.88465 -0.00299 0.00000 -0.01179 -0.01179 1.87287 A32 1.73265 -0.00049 0.00000 -0.00301 -0.00301 1.72964 A33 1.95712 -0.00392 0.00000 -0.01545 -0.01545 1.94167 D1 -1.01310 0.00033 0.00000 0.00883 0.00883 -1.00427 D2 1.14346 0.00007 0.00000 0.00483 0.00484 1.14830 D3 -2.92851 -0.00057 0.00000 -0.00758 -0.00758 -2.93609 D4 -3.12292 0.00053 0.00000 0.01225 0.01225 -3.11067 D5 -0.96636 0.00027 0.00000 0.00825 0.00825 -0.95811 D6 1.24486 -0.00037 0.00000 -0.00416 -0.00416 1.24070 D7 1.06603 0.00038 0.00000 0.00961 0.00961 1.07564 D8 -3.06059 0.00011 0.00000 0.00561 0.00561 -3.05498 D9 -0.84937 -0.00052 0.00000 -0.00680 -0.00681 -0.85618 D10 3.05948 0.00040 0.00000 0.01749 0.01751 3.07700 D11 1.02754 -0.00015 0.00000 0.00902 0.00903 1.03658 D12 -1.08861 0.00033 0.00000 0.01729 0.01731 -1.07130 D13 -1.06563 -0.00001 0.00000 0.01303 0.01303 -1.05260 D14 -3.09757 -0.00055 0.00000 0.00455 0.00455 -3.09302 D15 1.06947 -0.00008 0.00000 0.01283 0.01282 1.08229 D16 0.83969 0.00054 0.00000 0.02698 0.02696 0.86665 D17 -1.19225 -0.00001 0.00000 0.01850 0.01848 -1.17377 D18 2.97479 0.00047 0.00000 0.02678 0.02676 3.00154 D19 -1.08256 0.00065 0.00000 0.00500 0.00502 -1.07753 D20 -3.10263 -0.00007 0.00000 -0.00382 -0.00383 -3.10646 D21 1.17007 -0.00074 0.00000 -0.01132 -0.01133 1.15874 D22 0.93411 0.00009 0.00000 0.00482 0.00483 0.93894 D23 3.13895 -0.00004 0.00000 0.00197 0.00198 3.14093 D24 -1.05823 -0.00005 0.00000 0.00034 0.00035 -1.05788 D25 3.06585 -0.00009 0.00000 0.00393 0.00392 3.06977 D26 -1.01249 -0.00023 0.00000 0.00107 0.00107 -1.01142 D27 1.07351 -0.00024 0.00000 -0.00055 -0.00055 1.07295 D28 -1.19383 0.00039 0.00000 0.01147 0.01145 -1.18238 D29 1.01101 0.00025 0.00000 0.00861 0.00860 1.01961 D30 3.09701 0.00024 0.00000 0.00698 0.00698 3.10399 D31 0.95507 0.00003 0.00000 0.00111 0.00112 0.95619 D32 -1.13780 0.00012 0.00000 0.00263 0.00263 -1.13517 D33 3.06222 0.00003 0.00000 0.00126 0.00127 3.06349 D34 -3.10898 -0.00029 0.00000 -0.00411 -0.00412 -3.11309 D35 1.08134 -0.00019 0.00000 -0.00260 -0.00261 1.07874 D36 -1.00182 -0.00028 0.00000 -0.00397 -0.00397 -1.00579 D37 -1.10004 0.00018 0.00000 0.00415 0.00416 -1.09588 D38 3.09028 0.00027 0.00000 0.00567 0.00567 3.09595 D39 1.00712 0.00019 0.00000 0.00430 0.00430 1.01142 D40 2.82731 0.00034 0.00000 0.00668 0.00668 2.83399 D41 0.75442 0.00022 0.00000 0.00690 0.00690 0.76132 D42 -1.31285 -0.00042 0.00000 0.00024 0.00024 -1.31261 D43 -2.31087 0.00094 0.00000 0.12106 0.12106 -2.18981 Item Value Threshold Converged? Maximum Force 0.021179 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.262076 0.001800 NO RMS Displacement 0.044524 0.001200 NO Predicted change in Energy=-1.957228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.361910 -1.703377 1.436130 2 6 0 1.293169 -1.254370 1.091176 3 1 0 1.656818 -0.571083 1.857559 4 1 0 2.024149 -2.049521 0.957118 5 6 0 1.078356 -0.530653 -0.223897 6 1 0 0.684686 -1.228169 -0.966199 7 6 0 0.160542 0.682776 -0.128435 8 1 0 0.122384 1.170277 -1.105030 9 1 0 0.585879 1.397038 0.577999 10 6 0 -1.248680 0.371490 0.325155 11 1 0 -1.261257 -0.181229 1.263790 12 6 0 -2.138312 1.590092 0.412655 13 1 0 -2.148865 2.127887 -0.535341 14 1 0 -1.767268 2.259285 1.188651 15 1 0 -3.154384 1.294058 0.665972 16 8 0 2.315071 -0.168449 -0.830492 17 8 0 2.988367 0.732518 0.072603 18 1 0 3.135851 1.468375 -0.528539 19 8 0 -1.795860 -0.546699 -0.678134 20 8 0 -2.845942 -1.172413 -0.223455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089883 0.000000 3 H 1.771011 1.089249 0.000000 4 H 1.764174 1.088379 1.769606 0.000000 5 C 2.155057 1.516354 2.160721 2.143893 0.000000 6 H 2.470059 2.145630 3.057844 2.483531 1.092023 7 C 2.860444 2.553983 2.784812 3.480934 1.524436 8 H 3.843534 3.474618 3.763476 4.270393 2.140897 9 H 3.224767 2.791697 2.580249 3.753814 2.145126 10 C 2.851901 3.113070 3.417400 4.119719 2.555468 11 H 2.231884 2.776062 3.003283 3.791894 2.794477 12 C 4.259760 4.508483 4.600156 5.556015 3.905088 13 H 4.986910 5.092428 5.243437 6.090338 4.192826 14 H 4.505257 4.660638 4.492526 5.744063 4.228076 15 H 4.684238 5.143541 5.295876 6.171021 4.694415 16 O 3.362800 2.432348 2.796610 2.611248 1.424294 17 O 3.832894 2.803375 2.580401 3.074382 2.309038 18 H 4.649160 3.665009 3.469927 3.977266 2.884824 19 O 3.234809 3.629512 4.283844 4.418709 2.909932 20 O 3.650543 4.343641 4.996706 5.087324 3.976427 6 7 8 9 10 6 H 0.000000 7 C 2.151344 0.000000 8 H 2.467387 1.092177 0.000000 9 H 3.047297 1.090931 1.760350 0.000000 10 C 2.822127 1.512794 2.136189 2.116904 0.000000 11 H 3.139367 2.169402 3.058159 2.524509 1.089354 12 C 4.220562 2.529966 2.755060 2.736024 1.511322 13 H 4.413361 2.754501 2.529848 3.041791 2.153071 14 H 4.776797 2.817188 3.165074 2.579470 2.139703 15 H 4.874840 3.463161 3.726792 3.742715 2.144528 16 O 1.949251 2.420633 2.583687 2.724831 3.785152 17 O 3.198492 2.835399 3.129267 2.543415 4.259893 18 H 3.670301 3.103178 3.082562 2.780624 4.599572 19 O 2.588530 2.375138 2.609579 3.320943 1.465969 20 O 3.608339 3.534077 3.882825 4.361399 2.288200 11 12 13 14 15 11 H 0.000000 12 C 2.152031 0.000000 13 H 3.058878 1.089968 0.000000 14 H 2.493552 1.089800 1.770602 0.000000 15 H 2.473416 1.088214 1.774681 1.768884 0.000000 16 O 4.144431 4.946767 5.028618 5.161039 5.856046 17 O 4.507013 5.209022 5.357966 5.117875 6.196839 18 H 5.026748 5.358867 5.325714 5.254984 6.405022 19 O 2.047056 2.423421 2.701557 3.370349 2.653413 20 O 2.388634 2.921782 3.387501 3.864471 2.640018 16 17 18 19 20 16 O 0.000000 17 O 1.442445 0.000000 18 H 1.855814 0.961565 0.000000 19 O 4.131106 5.008875 5.329603 0.000000 20 O 5.292684 6.144557 6.545891 1.304195 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.352810 -1.705932 1.426897 2 6 0 1.284898 -1.255272 1.086364 3 1 0 1.645512 -0.573980 1.855951 4 1 0 2.016879 -2.049520 0.952416 5 6 0 1.073959 -0.527856 -0.227295 6 1 0 0.683253 -1.223467 -0.972942 7 6 0 0.154980 0.684652 -0.131342 8 1 0 0.119733 1.174985 -1.106628 9 1 0 0.577460 1.397137 0.578592 10 6 0 -1.255526 0.371065 0.316635 11 1 0 -1.270842 -0.184410 1.253601 12 6 0 -2.146300 1.588789 0.404734 13 1 0 -2.154072 2.129350 -0.541714 14 1 0 -1.778313 2.255964 1.183918 15 1 0 -3.163003 1.291311 0.653796 16 8 0 2.312433 -0.163021 -0.828702 17 8 0 2.982084 0.735764 0.079265 18 1 0 3.131053 1.473480 -0.519226 19 8 0 -1.798716 -0.544561 -0.691155 20 8 0 -2.849868 -1.172331 -0.241812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9436343 0.8344190 0.7471376 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.4286733343 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.4165854010 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000115 0.001026 0.000026 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864405048 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000458034 -0.000325295 0.000070192 2 6 -0.000330735 -0.000871382 0.000548708 3 1 -0.000126457 -0.000133864 0.000070021 4 1 -0.000025356 -0.000096659 0.000285848 5 6 0.001336470 -0.000293801 -0.002514297 6 1 -0.000595245 -0.000059913 0.000345659 7 6 -0.000104339 0.000455049 0.000859094 8 1 -0.000309078 0.000230968 -0.000076776 9 1 0.000119443 -0.000118035 -0.000111323 10 6 -0.000173627 -0.000765303 -0.003459210 11 1 0.000081419 0.000336379 0.000037143 12 6 -0.000470208 0.000320613 0.000600925 13 1 -0.000037467 0.000075031 -0.000008953 14 1 -0.000141087 0.000057595 -0.000096498 15 1 -0.000117239 0.000344472 0.000038031 16 8 0.001328441 0.001971936 0.006163549 17 8 -0.000482600 -0.001906251 -0.007035432 18 1 0.000984482 0.001009580 0.002081414 19 8 -0.003890244 -0.000968053 0.004996492 20 8 0.002495393 0.000736932 -0.002794587 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035432 RMS 0.001750945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006891636 RMS 0.001198142 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-1.96D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0753D-01 Trust test= 9.68D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00393 0.00404 0.00425 0.00461 Eigenvalues --- 0.00626 0.01200 0.03384 0.03698 0.03945 Eigenvalues --- 0.04552 0.04821 0.05043 0.05580 0.05681 Eigenvalues --- 0.05727 0.05804 0.07744 0.07901 0.08601 Eigenvalues --- 0.12403 0.15642 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.16664 0.17638 Eigenvalues --- 0.19180 0.20270 0.22126 0.23753 0.25065 Eigenvalues --- 0.28924 0.29682 0.29951 0.31069 0.33896 Eigenvalues --- 0.33974 0.34101 0.34132 0.34139 0.34197 Eigenvalues --- 0.34267 0.34283 0.34331 0.34381 0.34883 Eigenvalues --- 0.36335 0.42149 0.52721 0.58638 RFO step: Lambda=-6.04583168D-04 EMin= 2.65030840D-03 Quartic linear search produced a step of -0.02296. Iteration 1 RMS(Cart)= 0.01562869 RMS(Int)= 0.00037675 Iteration 2 RMS(Cart)= 0.00037459 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00024 0.00025 -0.00264 -0.00238 2.05720 R2 2.05838 -0.00008 0.00024 -0.00210 -0.00186 2.05652 R3 2.05674 0.00002 0.00027 -0.00204 -0.00177 2.05497 R4 2.86549 0.00152 0.00051 0.00105 0.00156 2.86706 R5 2.06363 0.00002 0.00024 -0.00177 -0.00153 2.06209 R6 2.88077 0.00209 0.00059 0.00256 0.00315 2.88391 R7 2.69153 0.00135 0.00056 -0.00105 -0.00049 2.69104 R8 2.06392 0.00018 0.00025 -0.00143 -0.00118 2.06273 R9 2.06156 -0.00010 0.00023 -0.00210 -0.00186 2.05970 R10 2.85877 0.00187 0.00056 0.00176 0.00232 2.86109 R11 2.05858 -0.00014 0.00019 -0.00189 -0.00170 2.05688 R12 2.85598 0.00112 0.00051 -0.00030 0.00021 2.85619 R13 2.77028 -0.00084 0.00063 -0.00729 -0.00665 2.76363 R14 2.05974 0.00004 0.00025 -0.00184 -0.00159 2.05815 R15 2.05942 -0.00008 0.00027 -0.00232 -0.00205 2.05737 R16 2.05643 0.00003 0.00026 -0.00191 -0.00166 2.05477 R17 2.72583 -0.00343 0.00110 -0.01781 -0.01670 2.70912 R18 1.81709 -0.00038 0.00051 -0.00466 -0.00415 1.81295 R19 2.46457 -0.00334 0.00079 -0.01139 -0.01060 2.45397 A1 1.89759 -0.00022 -0.00006 -0.00026 -0.00032 1.89727 A2 1.88796 -0.00045 -0.00009 -0.00270 -0.00279 1.88517 A3 1.92845 0.00046 0.00013 0.00179 0.00192 1.93037 A4 1.89730 -0.00019 -0.00011 -0.00032 -0.00043 1.89688 A5 1.93702 0.00008 0.00010 0.00010 0.00020 1.93722 A6 1.91454 0.00029 0.00002 0.00127 0.00129 1.91583 A7 1.91318 -0.00028 -0.00003 -0.00686 -0.00691 1.90628 A8 1.99422 0.00052 0.00026 0.00228 0.00249 1.99672 A9 1.94736 -0.00038 -0.00004 0.00278 0.00270 1.95006 A10 1.91129 -0.00050 -0.00005 -0.00717 -0.00724 1.90405 A11 1.75784 0.00010 -0.00028 0.00186 0.00160 1.75944 A12 1.92519 0.00045 0.00008 0.00659 0.00665 1.93184 A13 1.89688 -0.00032 -0.00008 -0.00037 -0.00045 1.89643 A14 1.90389 -0.00062 -0.00004 -0.00134 -0.00139 1.90250 A15 1.99966 0.00180 0.00029 0.00649 0.00678 2.00644 A16 1.87591 0.00025 -0.00011 -0.00088 -0.00099 1.87492 A17 1.90435 -0.00084 -0.00011 -0.00446 -0.00457 1.89978 A18 1.87943 -0.00034 0.00002 0.00017 0.00018 1.87961 A19 1.95359 -0.00022 0.00005 -0.00463 -0.00460 1.94899 A20 1.98208 -0.00023 0.00014 -0.00094 -0.00083 1.98125 A21 1.84562 0.00085 0.00001 0.00857 0.00858 1.85420 A22 1.93096 0.00001 -0.00006 -0.00401 -0.00409 1.92687 A23 1.84169 -0.00020 -0.00011 -0.00058 -0.00067 1.84102 A24 1.90174 -0.00018 -0.00004 0.00248 0.00243 1.90417 A25 1.93177 -0.00002 0.00011 -0.00115 -0.00104 1.93073 A26 1.91339 0.00013 0.00007 0.00008 0.00015 1.91354 A27 1.92171 0.00049 0.00006 0.00279 0.00285 1.92456 A28 1.89613 -0.00012 -0.00007 -0.00077 -0.00084 1.89530 A29 1.90461 -0.00021 -0.00009 -0.00029 -0.00038 1.90422 A30 1.89567 -0.00028 -0.00009 -0.00070 -0.00080 1.89487 A31 1.87287 0.00689 0.00027 0.02474 0.02501 1.89787 A32 1.72964 0.00451 0.00007 0.02689 0.02696 1.75660 A33 1.94167 0.00457 0.00035 0.01505 0.01541 1.95708 D1 -1.00427 0.00024 -0.00020 0.02584 0.02564 -0.97863 D2 1.14830 -0.00025 -0.00011 0.01275 0.01265 1.16094 D3 -2.93609 0.00048 0.00017 0.02597 0.02615 -2.90994 D4 -3.11067 0.00015 -0.00028 0.02491 0.02462 -3.08605 D5 -0.95811 -0.00034 -0.00019 0.01182 0.01163 -0.94648 D6 1.24070 0.00039 0.00010 0.02503 0.02513 1.26583 D7 1.07564 0.00014 -0.00022 0.02441 0.02419 1.09983 D8 -3.05498 -0.00034 -0.00013 0.01132 0.01120 -3.04378 D9 -0.85618 0.00038 0.00016 0.02454 0.02470 -0.83148 D10 3.07700 0.00016 -0.00040 0.00736 0.00696 3.08395 D11 1.03658 0.00039 -0.00021 0.00936 0.00916 1.04573 D12 -1.07130 0.00007 -0.00040 0.00575 0.00536 -1.06593 D13 -1.05260 -0.00021 -0.00030 -0.00556 -0.00585 -1.05845 D14 -3.09302 0.00001 -0.00010 -0.00356 -0.00365 -3.09667 D15 1.08229 -0.00030 -0.00029 -0.00716 -0.00744 1.07485 D16 0.86665 -0.00013 -0.00062 -0.00374 -0.00437 0.86228 D17 -1.17377 0.00010 -0.00042 -0.00174 -0.00217 -1.17594 D18 3.00154 -0.00022 -0.00061 -0.00534 -0.00597 2.99558 D19 -1.07753 -0.00032 -0.00012 -0.00062 -0.00075 -1.07828 D20 -3.10646 0.00010 0.00009 0.00514 0.00524 -3.10123 D21 1.15874 0.00044 0.00026 0.00980 0.01007 1.16881 D22 0.93894 0.00021 -0.00011 0.01875 0.01863 0.95757 D23 3.14093 -0.00014 -0.00005 0.00865 0.00861 -3.13365 D24 -1.05788 0.00007 -0.00001 0.01682 0.01683 -1.04105 D25 3.06977 0.00041 -0.00009 0.01939 0.01929 3.08906 D26 -1.01142 0.00005 -0.00002 0.00930 0.00927 -1.00215 D27 1.07295 0.00027 0.00001 0.01747 0.01749 1.09044 D28 -1.18238 0.00007 -0.00026 0.01609 0.01582 -1.16656 D29 1.01961 -0.00028 -0.00020 0.00599 0.00580 1.02541 D30 3.10399 -0.00006 -0.00016 0.01417 0.01402 3.11800 D31 0.95619 0.00039 -0.00003 0.00858 0.00855 0.96474 D32 -1.13517 0.00047 -0.00006 0.01020 0.01014 -1.12503 D33 3.06349 0.00043 -0.00003 0.00930 0.00927 3.07276 D34 -3.11309 -0.00007 0.00009 -0.00175 -0.00165 -3.11474 D35 1.07874 0.00001 0.00006 -0.00012 -0.00006 1.07868 D36 -1.00579 -0.00003 0.00009 -0.00103 -0.00093 -1.00672 D37 -1.09588 -0.00041 -0.00010 -0.00325 -0.00334 -1.09922 D38 3.09595 -0.00033 -0.00013 -0.00162 -0.00175 3.09420 D39 1.01142 -0.00037 -0.00010 -0.00253 -0.00262 1.00880 D40 2.83399 0.00001 -0.00015 0.00406 0.00389 2.83788 D41 0.76132 -0.00004 -0.00016 0.00558 0.00541 0.76673 D42 -1.31261 0.00014 -0.00001 0.00933 0.00934 -1.30327 D43 -2.18981 0.00015 -0.00278 0.05701 0.05423 -2.13558 Item Value Threshold Converged? Maximum Force 0.006892 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.066899 0.001800 NO RMS Displacement 0.015584 0.001200 NO Predicted change in Energy=-3.057978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.368644 -1.730897 1.418322 2 6 0 1.294544 -1.263169 1.088113 3 1 0 1.639752 -0.584985 1.866072 4 1 0 2.037336 -2.045919 0.953584 5 6 0 1.082981 -0.526045 -0.220982 6 1 0 0.684168 -1.219362 -0.963279 7 6 0 0.158695 0.684188 -0.120897 8 1 0 0.119655 1.175269 -1.094962 9 1 0 0.582100 1.396587 0.587055 10 6 0 -1.253751 0.374040 0.327507 11 1 0 -1.266011 -0.165169 1.272938 12 6 0 -2.143432 1.593430 0.404834 13 1 0 -2.155103 2.120813 -0.548021 14 1 0 -1.770585 2.270346 1.171689 15 1 0 -3.158896 1.303047 0.663314 16 8 0 2.319289 -0.165898 -0.829021 17 8 0 3.023769 0.720883 0.049930 18 1 0 3.136841 1.483506 -0.521045 19 8 0 -1.801210 -0.555975 -0.659469 20 8 0 -2.852171 -1.176857 -0.216398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088622 0.000000 3 H 1.768985 1.088265 0.000000 4 H 1.760611 1.087444 1.767777 0.000000 5 C 2.156215 1.517181 2.160847 2.144857 0.000000 6 H 2.456267 2.140721 3.052998 2.487694 1.091212 7 C 2.871570 2.558136 2.784309 3.483860 1.526102 8 H 3.850246 3.477378 3.765223 4.272012 2.141566 9 H 3.243104 2.798738 2.584789 3.755383 2.144836 10 C 2.872769 3.122944 3.414567 4.132726 2.563456 11 H 2.268201 2.792168 2.995247 3.814617 2.807096 12 C 4.288221 4.521803 4.603606 5.569991 3.910698 13 H 5.007142 5.101797 5.248819 6.098607 4.194997 14 H 4.543905 4.678432 4.501719 5.760032 4.231096 15 H 4.713639 5.157426 5.295121 6.188752 4.703305 16 O 3.362260 2.435058 2.810859 2.606080 1.424035 17 O 3.864377 2.829223 2.630430 3.073245 2.322688 18 H 4.664381 3.677998 3.495462 3.979985 2.889062 19 O 3.225821 3.624618 4.268420 4.422251 2.917485 20 O 3.654164 4.347924 4.986417 5.102097 3.988608 6 7 8 9 10 6 H 0.000000 7 C 2.146912 0.000000 8 H 2.463792 1.091552 0.000000 9 H 3.042555 1.089945 1.758414 0.000000 10 C 2.821451 1.514022 2.133455 2.117385 0.000000 11 H 3.148839 2.166558 3.053489 2.514962 1.088456 12 C 4.216498 2.530396 2.746964 2.738700 1.511431 13 H 4.403483 2.756807 2.523435 3.050439 2.151790 14 H 4.770950 2.812258 3.148001 2.576893 2.139098 15 H 4.876217 3.464734 3.722467 3.742942 2.146019 16 O 1.949726 2.427396 2.589950 2.732116 3.794167 17 O 3.203884 2.870397 3.154539 2.589754 4.300526 18 H 3.676502 3.109402 3.086714 2.786063 4.607413 19 O 2.590268 2.381027 2.622323 3.323625 1.462450 20 O 3.614600 3.540893 3.890517 4.366047 2.292610 11 12 13 14 15 11 H 0.000000 12 C 2.148522 0.000000 13 H 3.054848 1.089129 0.000000 14 H 2.489294 1.088714 1.768507 0.000000 15 H 2.471905 1.087337 1.773041 1.766783 0.000000 16 O 4.156033 4.953132 5.032712 5.163835 5.864757 17 O 4.547862 5.252357 5.397968 5.161880 6.240232 18 H 5.032058 5.361960 5.330249 5.250457 6.408711 19 O 2.042882 2.422767 2.702379 3.367814 2.655001 20 O 2.399487 2.926214 3.386814 3.870378 2.649131 16 17 18 19 20 16 O 0.000000 17 O 1.433606 0.000000 18 H 1.866487 0.959370 0.000000 19 O 4.142393 5.041233 5.344435 0.000000 20 O 5.304842 6.180535 6.560382 1.298586 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.353153 -1.743522 1.394524 2 6 0 1.280790 -1.271482 1.075515 3 1 0 1.620706 -0.602125 1.863386 4 1 0 2.024911 -2.052200 0.936598 5 6 0 1.076910 -0.519418 -0.226281 6 1 0 0.683177 -1.204349 -0.979001 7 6 0 0.151236 0.689048 -0.118004 8 1 0 0.117948 1.191317 -1.086562 9 1 0 0.569762 1.393471 0.600749 10 6 0 -1.263775 0.372933 0.317974 11 1 0 -1.281576 -0.177160 1.257025 12 6 0 -2.154709 1.590838 0.403816 13 1 0 -2.160784 2.129178 -0.542944 14 1 0 -1.787084 2.259072 1.180742 15 1 0 -3.171575 1.296908 0.652590 16 8 0 2.316749 -0.151566 -0.822401 17 8 0 3.015166 0.725415 0.071101 18 1 0 3.131300 1.494642 -0.490320 19 8 0 -1.804473 -0.545941 -0.683064 20 8 0 -2.857773 -1.172500 -0.253749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9470016 0.8282205 0.7408119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.8116320935 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.7995361751 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003096 0.000279 0.000369 Ang= -0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864680444 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000595955 -0.000287105 0.000204626 2 6 -0.000037696 0.000359101 0.000226628 3 1 0.000273555 0.000309984 0.000697562 4 1 0.000496069 -0.000387311 -0.000071190 5 6 0.000224216 -0.000155436 -0.000607383 6 1 0.000126131 -0.000218849 -0.000575568 7 6 0.000329467 -0.000082868 -0.000323893 8 1 0.000118355 0.000357294 -0.000622971 9 1 0.000115516 0.000529311 0.000601153 10 6 -0.000344677 -0.000856283 -0.000068433 11 1 0.000105200 -0.000276413 0.000880142 12 6 -0.000083560 0.000282960 0.000037450 13 1 -0.000122221 0.000408669 -0.000543978 14 1 0.000146200 0.000445964 0.000411312 15 1 -0.000557192 -0.000089381 0.000125158 16 8 0.000774851 0.000568113 0.000267691 17 8 -0.001204014 -0.002515058 0.000704340 18 1 -0.000097201 0.001535416 -0.001153584 19 8 0.001127596 0.000489412 -0.000600317 20 8 -0.000794641 -0.000417521 0.000411254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515058 RMS 0.000616199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914363 RMS 0.000465890 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.75D-04 DEPred=-3.06D-04 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3433D-01 Trust test= 9.01D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00347 0.00403 0.00427 0.00461 Eigenvalues --- 0.00625 0.01202 0.03349 0.03803 0.03974 Eigenvalues --- 0.04558 0.04811 0.05024 0.05567 0.05676 Eigenvalues --- 0.05714 0.05797 0.07711 0.07879 0.08662 Eigenvalues --- 0.12465 0.15596 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16102 0.16802 0.17834 Eigenvalues --- 0.19279 0.20335 0.22103 0.24633 0.26339 Eigenvalues --- 0.28779 0.29677 0.29843 0.30542 0.33915 Eigenvalues --- 0.33976 0.34105 0.34133 0.34144 0.34213 Eigenvalues --- 0.34271 0.34320 0.34344 0.34670 0.36052 Eigenvalues --- 0.36471 0.42626 0.54192 0.60173 RFO step: Lambda=-1.19408231D-04 EMin= 2.63712866D-03 Quartic linear search produced a step of -0.07948. Iteration 1 RMS(Cart)= 0.02799770 RMS(Int)= 0.00129526 Iteration 2 RMS(Cart)= 0.00124128 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 0.00069 0.00019 0.00118 0.00137 2.05857 R2 2.05652 0.00078 0.00015 0.00155 0.00170 2.05822 R3 2.05497 0.00063 0.00014 0.00117 0.00131 2.05628 R4 2.86706 0.00093 -0.00012 0.00325 0.00313 2.87019 R5 2.06209 0.00048 0.00012 0.00087 0.00099 2.06308 R6 2.88391 0.00062 -0.00025 0.00279 0.00254 2.88646 R7 2.69104 -0.00048 0.00004 -0.00126 -0.00122 2.68982 R8 2.06273 0.00071 0.00009 0.00158 0.00167 2.06441 R9 2.05970 0.00078 0.00015 0.00157 0.00172 2.06141 R10 2.86109 0.00069 -0.00018 0.00270 0.00252 2.86360 R11 2.05688 0.00090 0.00013 0.00191 0.00205 2.05893 R12 2.85619 0.00121 -0.00002 0.00369 0.00367 2.85986 R13 2.76363 -0.00004 0.00053 -0.00195 -0.00142 2.76221 R14 2.05815 0.00067 0.00013 0.00135 0.00148 2.05963 R15 2.05737 0.00062 0.00016 0.00108 0.00124 2.05861 R16 2.05477 0.00057 0.00013 0.00106 0.00119 2.05596 R17 2.70912 -0.00152 0.00133 -0.00843 -0.00711 2.70202 R18 1.81295 0.00190 0.00033 0.00212 0.00245 1.81540 R19 2.45397 0.00098 0.00084 -0.00146 -0.00061 2.45336 A1 1.89727 -0.00011 0.00003 -0.00041 -0.00039 1.89688 A2 1.88517 0.00005 0.00022 -0.00066 -0.00044 1.88473 A3 1.93037 -0.00006 -0.00015 0.00025 0.00010 1.93046 A4 1.89688 -0.00014 0.00003 -0.00101 -0.00097 1.89590 A5 1.93722 0.00033 -0.00002 0.00204 0.00202 1.93924 A6 1.91583 -0.00009 -0.00010 -0.00030 -0.00040 1.91542 A7 1.90628 0.00016 0.00055 0.00169 0.00224 1.90851 A8 1.99672 -0.00035 -0.00020 -0.00163 -0.00183 1.99489 A9 1.95006 0.00026 -0.00021 -0.00004 -0.00025 1.94980 A10 1.90405 0.00029 0.00058 0.00185 0.00243 1.90648 A11 1.75944 -0.00011 -0.00013 -0.00001 -0.00013 1.75931 A12 1.93184 -0.00021 -0.00053 -0.00150 -0.00203 1.92982 A13 1.89643 -0.00010 0.00004 0.00022 0.00025 1.89668 A14 1.90250 0.00018 0.00011 -0.00002 0.00009 1.90258 A15 2.00644 -0.00006 -0.00054 0.00158 0.00104 2.00747 A16 1.87492 -0.00001 0.00008 -0.00032 -0.00024 1.87468 A17 1.89978 0.00023 0.00036 0.00136 0.00172 1.90151 A18 1.87961 -0.00025 -0.00001 -0.00294 -0.00296 1.87665 A19 1.94899 0.00000 0.00037 -0.00177 -0.00140 1.94758 A20 1.98125 0.00005 0.00007 -0.00053 -0.00047 1.98078 A21 1.85420 -0.00028 -0.00068 0.00046 -0.00022 1.85398 A22 1.92687 -0.00006 0.00032 -0.00105 -0.00073 1.92615 A23 1.84102 0.00013 0.00005 0.00176 0.00181 1.84284 A24 1.90417 0.00017 -0.00019 0.00148 0.00129 1.90546 A25 1.93073 0.00018 0.00008 0.00078 0.00086 1.93159 A26 1.91354 0.00009 -0.00001 0.00059 0.00058 1.91412 A27 1.92456 0.00004 -0.00023 0.00088 0.00066 1.92522 A28 1.89530 -0.00012 0.00007 -0.00071 -0.00065 1.89465 A29 1.90422 -0.00012 0.00003 -0.00087 -0.00084 1.90339 A30 1.89487 -0.00008 0.00006 -0.00073 -0.00067 1.89420 A31 1.89787 -0.00191 -0.00199 -0.00020 -0.00219 1.89568 A32 1.75660 -0.00029 -0.00214 0.00565 0.00351 1.76011 A33 1.95708 -0.00023 -0.00122 0.00333 0.00210 1.95918 D1 -0.97863 -0.00001 -0.00204 0.00854 0.00650 -0.97213 D2 1.16094 0.00024 -0.00101 0.01109 0.01008 1.17102 D3 -2.90994 -0.00011 -0.00208 0.00763 0.00555 -2.90439 D4 -3.08605 -0.00006 -0.00196 0.00754 0.00558 -3.08047 D5 -0.94648 0.00020 -0.00092 0.01009 0.00916 -0.93732 D6 1.26583 -0.00016 -0.00200 0.00662 0.00463 1.27045 D7 1.09983 -0.00004 -0.00192 0.00768 0.00576 1.10559 D8 -3.04378 0.00021 -0.00089 0.01023 0.00934 -3.03444 D9 -0.83148 -0.00014 -0.00196 0.00677 0.00481 -0.82667 D10 3.08395 -0.00010 -0.00055 0.01458 0.01402 3.09798 D11 1.04573 -0.00013 -0.00073 0.01485 0.01412 1.05985 D12 -1.06593 0.00009 -0.00043 0.01761 0.01718 -1.04875 D13 -1.05845 0.00009 0.00047 0.01703 0.01750 -1.04095 D14 -3.09667 0.00006 0.00029 0.01731 0.01760 -3.07908 D15 1.07485 0.00028 0.00059 0.02007 0.02066 1.09551 D16 0.86228 0.00001 0.00035 0.01725 0.01759 0.87987 D17 -1.17594 -0.00002 0.00017 0.01752 0.01769 -1.15826 D18 2.99558 0.00020 0.00047 0.02028 0.02075 3.01633 D19 -1.07828 0.00018 0.00006 -0.00035 -0.00029 -1.07857 D20 -3.10123 -0.00006 -0.00042 -0.00227 -0.00269 -3.10391 D21 1.16881 -0.00025 -0.00080 -0.00379 -0.00459 1.16422 D22 0.95757 0.00004 -0.00148 0.00981 0.00833 0.96590 D23 -3.13365 -0.00001 -0.00068 0.00651 0.00582 -3.12782 D24 -1.04105 0.00005 -0.00134 0.00834 0.00700 -1.03405 D25 3.08906 0.00005 -0.00153 0.01223 0.01070 3.09976 D26 -1.00215 0.00001 -0.00074 0.00893 0.00820 -0.99396 D27 1.09044 0.00006 -0.00139 0.01076 0.00937 1.09981 D28 -1.16656 0.00003 -0.00126 0.01098 0.00973 -1.15683 D29 1.02541 -0.00002 -0.00046 0.00769 0.00723 1.03264 D30 3.11800 0.00004 -0.00111 0.00952 0.00840 3.12641 D31 0.96474 -0.00004 -0.00068 0.00339 0.00271 0.96745 D32 -1.12503 -0.00007 -0.00081 0.00341 0.00261 -1.12242 D33 3.07276 -0.00006 -0.00074 0.00340 0.00266 3.07542 D34 -3.11474 -0.00006 0.00013 -0.00025 -0.00012 -3.11486 D35 1.07868 -0.00008 0.00000 -0.00023 -0.00023 1.07845 D36 -1.00672 -0.00007 0.00007 -0.00025 -0.00017 -1.00690 D37 -1.09922 0.00016 0.00027 0.00214 0.00240 -1.09682 D38 3.09420 0.00013 0.00014 0.00216 0.00230 3.09649 D39 1.00880 0.00015 0.00021 0.00214 0.00235 1.01115 D40 2.83788 -0.00002 -0.00031 0.00218 0.00187 2.83976 D41 0.76673 0.00006 -0.00043 0.00314 0.00271 0.76944 D42 -1.30327 -0.00002 -0.00074 0.00266 0.00192 -1.30135 D43 -2.13558 0.00050 -0.00431 0.12666 0.12235 -2.01323 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.184220 0.001800 NO RMS Displacement 0.028268 0.001200 NO Predicted change in Energy=-6.346381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.362923 -1.747611 1.397726 2 6 0 1.290266 -1.273067 1.079103 3 1 0 1.623996 -0.596715 1.864883 4 1 0 2.039073 -2.051905 0.949699 5 6 0 1.088808 -0.532111 -0.231342 6 1 0 0.695907 -1.222304 -0.980444 7 6 0 0.166192 0.681151 -0.131986 8 1 0 0.121939 1.167823 -1.109027 9 1 0 0.595217 1.397236 0.570240 10 6 0 -1.244438 0.377403 0.330782 11 1 0 -1.248824 -0.147916 1.285307 12 6 0 -2.133486 1.600222 0.398663 13 1 0 -2.154109 2.114727 -0.561942 14 1 0 -1.753313 2.288610 1.152529 15 1 0 -3.147563 1.315124 0.670764 16 8 0 2.329458 -0.169480 -0.827430 17 8 0 3.021055 0.713562 0.059356 18 1 0 3.039356 1.518393 -0.464854 19 8 0 -1.798278 -0.565596 -0.639048 20 8 0 -2.847564 -1.179711 -0.183695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089347 0.000000 3 H 1.770057 1.089163 0.000000 4 H 1.761477 1.088138 1.768453 0.000000 5 C 2.158288 1.518838 2.164430 2.146540 0.000000 6 H 2.458153 2.144195 3.057547 2.493548 1.091737 7 C 2.877082 2.559150 2.783095 3.485300 1.527448 8 H 3.852485 3.480065 3.770134 4.275559 2.143582 9 H 3.260177 2.805807 2.590430 3.758361 2.146752 10 C 2.870133 3.115889 3.395628 4.131106 2.566561 11 H 2.273629 2.784864 2.964865 3.814194 2.812891 12 C 4.293969 4.521158 4.592930 5.572425 3.914962 13 H 5.009332 5.102343 5.245520 6.101529 4.198995 14 H 4.563952 4.685543 4.498752 5.767443 4.236652 15 H 4.715117 5.153621 5.277199 6.189982 4.708813 16 O 3.362897 2.435712 2.815805 2.605002 1.423389 17 O 3.861900 2.825280 2.632209 3.066726 2.317280 18 H 4.615114 3.638045 3.450304 3.968445 2.839671 19 O 3.196310 3.604395 4.240590 4.411178 2.915924 20 O 3.623621 4.327241 4.952919 5.091613 3.989571 6 7 8 9 10 6 H 0.000000 7 C 2.150260 0.000000 8 H 2.461439 1.092437 0.000000 9 H 3.045775 1.090853 1.759705 0.000000 10 C 2.836074 1.515353 2.136539 2.117009 0.000000 11 H 3.173313 2.167567 3.056632 2.509841 1.089541 12 C 4.227771 2.532745 2.747188 2.741617 1.513373 13 H 4.408346 2.761124 2.525139 3.058664 2.154705 14 H 4.782758 2.813966 3.144419 2.578604 2.141713 15 H 4.892575 3.468041 3.725454 3.745030 2.148673 16 O 1.949447 2.426301 2.596308 2.723173 3.796481 17 O 3.199230 2.861451 3.158536 2.571596 4.287319 18 H 3.642665 3.011120 3.008185 2.657050 4.503974 19 O 2.601687 2.381310 2.629232 3.323237 1.461697 20 O 3.632191 3.542345 3.896807 4.365984 2.293317 11 12 13 14 15 11 H 0.000000 12 C 2.150523 0.000000 13 H 3.058010 1.089910 0.000000 14 H 2.491746 1.089370 1.769262 0.000000 15 H 2.474542 1.087967 1.773663 1.767401 0.000000 16 O 4.155506 4.955100 5.038895 5.160569 5.869106 17 O 4.525149 5.241239 5.397370 5.144939 6.227965 18 H 4.922209 5.245060 5.228491 5.116526 6.293562 19 O 2.044382 2.424866 2.704939 3.370203 2.659565 20 O 2.403859 2.928664 3.387812 3.874550 2.654110 16 17 18 19 20 16 O 0.000000 17 O 1.429846 0.000000 18 H 1.866636 0.960669 0.000000 19 O 4.150976 5.034877 5.270300 0.000000 20 O 5.313805 6.171244 6.481870 1.298262 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.342371 -1.764305 1.361034 2 6 0 1.271683 -1.282789 1.059043 3 1 0 1.596993 -0.619416 1.859284 4 1 0 2.023088 -2.058014 0.923172 5 6 0 1.080758 -0.519857 -0.240322 6 1 0 0.695972 -1.197798 -1.004669 7 6 0 0.155012 0.689945 -0.128650 8 1 0 0.118731 1.193194 -1.097589 9 1 0 0.576298 1.394638 0.589602 10 6 0 -1.259196 0.375904 0.315973 11 1 0 -1.271275 -0.165684 1.261296 12 6 0 -2.151108 1.595857 0.396646 13 1 0 -2.163962 2.126694 -0.555168 14 1 0 -1.779089 2.271891 1.165610 15 1 0 -3.167082 1.304407 0.654574 16 8 0 2.326095 -0.144950 -0.818784 17 8 0 3.007952 0.723966 0.089244 18 1 0 3.029512 1.537683 -0.420938 19 8 0 -1.802436 -0.551303 -0.674851 20 8 0 -2.854667 -1.174919 -0.239654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9447924 0.8316527 0.7415316 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.0559956411 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.0438258912 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001169 0.000393 -0.000215 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864721030 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000231007 -0.000085575 -0.000004251 2 6 -0.000195830 0.000179612 0.000030372 3 1 0.000063394 0.000071614 0.000080899 4 1 0.000181270 -0.000067512 -0.000079375 5 6 -0.000618860 -0.000776153 0.000169405 6 1 -0.000136597 -0.000034629 -0.000013613 7 6 -0.000059501 -0.000208681 -0.000470333 8 1 -0.000034653 0.000069933 -0.000206753 9 1 -0.000059575 0.000027441 0.000385600 10 6 -0.000344027 -0.000166540 0.000420799 11 1 0.000088139 -0.000005542 0.000205675 12 6 0.000084499 0.000024245 -0.000114087 13 1 -0.000034161 0.000057673 -0.000149588 14 1 0.000082198 0.000097260 0.000140913 15 1 -0.000123738 -0.000105383 0.000027515 16 8 0.000409958 0.000446499 0.000195358 17 8 0.000099188 -0.000564605 -0.000011037 18 1 0.000399420 0.000842957 -0.000322406 19 8 0.001407665 0.000588574 -0.001031538 20 8 -0.000977781 -0.000391188 0.000746446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407665 RMS 0.000386150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455223 RMS 0.000284879 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.06D-05 DEPred=-6.35D-05 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.4853D-01 4.1483D-01 Trust test= 6.40D-01 RLast= 1.38D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00252 0.00375 0.00413 0.00460 0.00603 Eigenvalues --- 0.00629 0.01204 0.03306 0.03819 0.03975 Eigenvalues --- 0.04549 0.04832 0.05029 0.05551 0.05669 Eigenvalues --- 0.05715 0.05792 0.07683 0.07876 0.08654 Eigenvalues --- 0.12298 0.14559 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16080 0.16095 0.16819 0.17781 Eigenvalues --- 0.19319 0.20167 0.22179 0.24314 0.26639 Eigenvalues --- 0.28953 0.29691 0.30056 0.31504 0.33909 Eigenvalues --- 0.33986 0.34106 0.34132 0.34150 0.34201 Eigenvalues --- 0.34270 0.34315 0.34342 0.34628 0.35173 Eigenvalues --- 0.36149 0.44762 0.52933 0.60455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.37692113D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71167 0.28833 Iteration 1 RMS(Cart)= 0.01012414 RMS(Int)= 0.00021049 Iteration 2 RMS(Cart)= 0.00019927 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05857 0.00023 -0.00040 0.00108 0.00069 2.05926 R2 2.05822 0.00012 -0.00049 0.00100 0.00051 2.05873 R3 2.05628 0.00018 -0.00038 0.00093 0.00056 2.05684 R4 2.87019 -0.00005 -0.00090 0.00109 0.00018 2.87037 R5 2.06308 0.00008 -0.00029 0.00060 0.00031 2.06339 R6 2.88646 -0.00003 -0.00073 0.00079 0.00005 2.88651 R7 2.68982 0.00104 0.00035 0.00103 0.00138 2.69119 R8 2.06441 0.00022 -0.00048 0.00115 0.00067 2.06507 R9 2.06141 0.00024 -0.00049 0.00125 0.00075 2.06217 R10 2.86360 -0.00011 -0.00073 0.00064 -0.00008 2.86352 R11 2.05893 0.00018 -0.00059 0.00128 0.00069 2.05963 R12 2.85986 0.00005 -0.00106 0.00160 0.00055 2.86041 R13 2.76221 -0.00010 0.00041 -0.00075 -0.00034 2.76186 R14 2.05963 0.00016 -0.00043 0.00096 0.00053 2.06016 R15 2.05861 0.00019 -0.00036 0.00092 0.00057 2.05918 R16 2.05596 0.00015 -0.00034 0.00082 0.00047 2.05643 R17 2.70202 0.00021 0.00205 -0.00247 -0.00042 2.70159 R18 1.81540 0.00089 -0.00071 0.00224 0.00153 1.81693 R19 2.45336 0.00124 0.00018 0.00125 0.00143 2.45479 A1 1.89688 0.00005 0.00011 0.00022 0.00033 1.89722 A2 1.88473 0.00010 0.00013 0.00032 0.00045 1.88518 A3 1.93046 -0.00009 -0.00003 -0.00035 -0.00038 1.93008 A4 1.89590 0.00002 0.00028 -0.00046 -0.00018 1.89572 A5 1.93924 0.00003 -0.00058 0.00102 0.00043 1.93967 A6 1.91542 -0.00011 0.00012 -0.00076 -0.00064 1.91478 A7 1.90851 0.00003 -0.00064 0.00105 0.00041 1.90892 A8 1.99489 -0.00017 0.00053 -0.00158 -0.00105 1.99384 A9 1.94980 0.00014 0.00007 0.00060 0.00067 1.95048 A10 1.90648 0.00000 -0.00070 0.00079 0.00009 1.90656 A11 1.75931 -0.00001 0.00004 0.00036 0.00040 1.75970 A12 1.92982 0.00002 0.00058 -0.00091 -0.00032 1.92949 A13 1.89668 0.00004 -0.00007 0.00085 0.00078 1.89747 A14 1.90258 0.00010 -0.00003 -0.00003 -0.00006 1.90253 A15 2.00747 -0.00013 -0.00030 -0.00053 -0.00083 2.00664 A16 1.87468 0.00006 0.00007 0.00112 0.00119 1.87587 A17 1.90151 0.00008 -0.00050 0.00170 0.00120 1.90271 A18 1.87665 -0.00014 0.00085 -0.00301 -0.00216 1.87449 A19 1.94758 -0.00002 0.00040 -0.00059 -0.00018 1.94740 A20 1.98078 0.00009 0.00013 -0.00023 -0.00010 1.98068 A21 1.85398 -0.00020 0.00006 -0.00157 -0.00151 1.85247 A22 1.92615 -0.00002 0.00021 0.00024 0.00045 1.92659 A23 1.84284 0.00010 -0.00052 0.00182 0.00129 1.84413 A24 1.90546 0.00005 -0.00037 0.00046 0.00009 1.90555 A25 1.93159 0.00003 -0.00025 0.00056 0.00032 1.93190 A26 1.91412 -0.00002 -0.00017 0.00020 0.00003 1.91415 A27 1.92522 -0.00010 -0.00019 -0.00035 -0.00054 1.92468 A28 1.89465 0.00002 0.00019 0.00003 0.00022 1.89487 A29 1.90339 0.00002 0.00024 -0.00035 -0.00011 1.90328 A30 1.89420 0.00005 0.00019 -0.00010 0.00009 1.89430 A31 1.89568 0.00146 0.00063 0.00182 0.00245 1.89813 A32 1.76011 0.00064 -0.00101 0.00316 0.00214 1.76226 A33 1.95918 -0.00091 -0.00061 -0.00213 -0.00274 1.95644 D1 -0.97213 0.00008 -0.00187 0.00501 0.00313 -0.96900 D2 1.17102 -0.00001 -0.00291 0.00572 0.00281 1.17383 D3 -2.90439 0.00001 -0.00160 0.00367 0.00207 -2.90232 D4 -3.08047 0.00005 -0.00161 0.00429 0.00268 -3.07779 D5 -0.93732 -0.00005 -0.00264 0.00500 0.00235 -0.93496 D6 1.27045 -0.00003 -0.00133 0.00295 0.00162 1.27207 D7 1.10559 0.00008 -0.00166 0.00471 0.00305 1.10864 D8 -3.03444 -0.00002 -0.00269 0.00542 0.00273 -3.03171 D9 -0.82667 0.00000 -0.00139 0.00338 0.00199 -0.82468 D10 3.09798 0.00009 -0.00404 0.00862 0.00458 3.10255 D11 1.05985 -0.00006 -0.00407 0.00683 0.00276 1.06261 D12 -1.04875 0.00014 -0.00495 0.01112 0.00616 -1.04259 D13 -1.04095 0.00001 -0.00505 0.00948 0.00443 -1.03652 D14 -3.07908 -0.00014 -0.00507 0.00768 0.00261 -3.07646 D15 1.09551 0.00006 -0.00596 0.01197 0.00602 1.10153 D16 0.87987 0.00001 -0.00507 0.00986 0.00478 0.88465 D17 -1.15826 -0.00014 -0.00510 0.00806 0.00296 -1.15529 D18 3.01633 0.00006 -0.00598 0.01235 0.00637 3.02270 D19 -1.07857 0.00008 0.00008 0.00113 0.00122 -1.07736 D20 -3.10391 0.00000 0.00077 -0.00051 0.00026 -3.10365 D21 1.16422 -0.00001 0.00132 -0.00124 0.00009 1.16431 D22 0.96590 -0.00002 -0.00240 0.00534 0.00294 0.96884 D23 -3.12782 0.00001 -0.00168 0.00499 0.00332 -3.12450 D24 -1.03405 -0.00002 -0.00202 0.00438 0.00236 -1.03169 D25 3.09976 0.00000 -0.00308 0.00739 0.00431 3.10407 D26 -0.99396 0.00003 -0.00236 0.00704 0.00468 -0.98928 D27 1.09981 0.00001 -0.00270 0.00642 0.00372 1.10353 D28 -1.15683 0.00005 -0.00280 0.00797 0.00516 -1.15166 D29 1.03264 0.00007 -0.00208 0.00762 0.00554 1.03817 D30 3.12641 0.00005 -0.00242 0.00700 0.00458 3.13098 D31 0.96745 -0.00004 -0.00078 0.00111 0.00033 0.96778 D32 -1.12242 -0.00008 -0.00075 0.00059 -0.00016 -1.12258 D33 3.07542 -0.00006 -0.00077 0.00081 0.00004 3.07546 D34 -3.11486 -0.00002 0.00003 0.00033 0.00037 -3.11450 D35 1.07845 -0.00005 0.00007 -0.00019 -0.00012 1.07833 D36 -1.00690 -0.00004 0.00005 0.00003 0.00008 -1.00682 D37 -1.09682 0.00012 -0.00069 0.00293 0.00223 -1.09459 D38 3.09649 0.00009 -0.00066 0.00241 0.00175 3.09824 D39 1.01115 0.00010 -0.00068 0.00263 0.00195 1.01309 D40 2.83976 -0.00002 -0.00054 0.00187 0.00133 2.84109 D41 0.76944 0.00005 -0.00078 0.00241 0.00163 0.77107 D42 -1.30135 -0.00001 -0.00055 0.00090 0.00035 -1.30100 D43 -2.01323 -0.00043 -0.03528 -0.01312 -0.04840 -2.06162 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.079578 0.001800 NO RMS Displacement 0.010148 0.001200 NO Predicted change in Energy=-1.926210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.356622 -1.751008 1.389301 2 6 0 1.284737 -1.273204 1.076609 3 1 0 1.613431 -0.598292 1.866114 4 1 0 2.036424 -2.049822 0.948089 5 6 0 1.087631 -0.529344 -0.232964 6 1 0 0.697082 -1.217653 -0.985260 7 6 0 0.164204 0.683248 -0.132536 8 1 0 0.118271 1.170898 -1.109407 9 1 0 0.592550 1.398847 0.571215 10 6 0 -1.244884 0.377445 0.333420 11 1 0 -1.246242 -0.145005 1.289946 12 6 0 -2.137100 1.598476 0.398287 13 1 0 -2.160942 2.109680 -0.564323 14 1 0 -1.757566 2.290649 1.149439 15 1 0 -3.150101 1.311160 0.673055 16 8 0 2.330404 -0.163709 -0.824521 17 8 0 3.021379 0.716887 0.064817 18 1 0 3.081467 1.510933 -0.473996 19 8 0 -1.796198 -0.569243 -0.633980 20 8 0 -2.844553 -1.183110 -0.174020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089711 0.000000 3 H 1.770784 1.089433 0.000000 4 H 1.762297 1.088433 1.768794 0.000000 5 C 2.158375 1.518934 2.165029 2.146380 0.000000 6 H 2.457422 2.144698 3.058372 2.494831 1.091901 7 C 2.877258 2.558385 2.781583 3.484627 1.527476 8 H 3.851998 3.480366 3.770844 4.276171 2.144443 9 H 3.262900 2.806137 2.589889 3.757675 2.147028 10 C 2.865313 3.110620 3.386913 4.127520 2.565870 11 H 2.271187 2.779245 2.952146 3.810655 2.813172 12 C 4.291830 4.518367 4.587678 5.570517 3.914714 13 H 5.005965 5.099928 5.242711 6.099731 4.198508 14 H 4.567528 4.686359 4.497023 5.768412 4.237752 15 H 4.710307 5.148746 5.268836 6.186427 4.708153 16 O 3.363977 2.436944 2.818232 2.604994 1.424118 17 O 3.865966 2.828447 2.637553 3.066754 2.319729 18 H 4.640788 3.658420 3.475640 3.974093 2.862901 19 O 3.181960 3.593583 4.228107 4.402732 2.911851 20 O 3.607492 4.315463 4.937386 5.082740 3.986597 6 7 8 9 10 6 H 0.000000 7 C 2.150470 0.000000 8 H 2.460816 1.092789 0.000000 9 H 3.046246 1.091251 1.761077 0.000000 10 C 2.838043 1.515309 2.137642 2.115650 0.000000 11 H 3.178624 2.167676 3.057841 2.506235 1.089907 12 C 4.228165 2.532868 2.746391 2.742398 1.513663 13 H 4.406431 2.761784 2.524527 3.062098 2.155398 14 H 4.784393 2.814320 3.142450 2.579283 2.142214 15 H 4.893437 3.468122 3.725466 3.745064 2.148727 16 O 1.950481 2.426644 2.599206 2.722094 3.796889 17 O 3.201166 2.864180 3.164327 2.573076 4.288167 18 H 3.659489 3.051570 3.049574 2.701802 4.544671 19 O 2.600054 2.379781 2.630458 3.321444 1.461516 20 O 3.633522 3.540852 3.898029 4.362976 2.291673 11 12 13 14 15 11 H 0.000000 12 C 2.151374 0.000000 13 H 3.059182 1.090191 0.000000 14 H 2.492710 1.089670 1.769871 0.000000 15 H 2.475005 1.088218 1.774028 1.767907 0.000000 16 O 4.154964 4.955719 5.040653 5.160609 5.869746 17 O 4.522874 5.243883 5.402975 5.146984 6.229790 18 H 4.958093 5.291690 5.277263 5.163307 6.339407 19 O 2.045464 2.425035 2.704536 3.370617 2.660322 20 O 2.403218 2.926644 3.385576 3.872994 2.651845 16 17 18 19 20 16 O 0.000000 17 O 1.429622 0.000000 18 H 1.868525 0.961478 0.000000 19 O 4.150856 5.035027 5.305124 0.000000 20 O 5.314368 6.170590 6.516560 1.299017 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.331950 -1.771012 1.347516 2 6 0 1.263120 -1.287364 1.053445 3 1 0 1.583595 -0.627542 1.858923 4 1 0 2.016233 -2.061404 0.917914 5 6 0 1.079265 -0.518807 -0.243736 6 1 0 0.696560 -1.192729 -1.012901 7 6 0 0.154623 0.691662 -0.129782 8 1 0 0.118582 1.197747 -1.097649 9 1 0 0.575614 1.393789 0.591753 10 6 0 -1.259095 0.377077 0.315864 11 1 0 -1.270128 -0.163416 1.262248 12 6 0 -2.152165 1.596657 0.394745 13 1 0 -2.166266 2.126021 -0.558193 14 1 0 -1.780463 2.274464 1.162727 15 1 0 -3.167865 1.304182 0.653645 16 8 0 2.327948 -0.142020 -0.815519 17 8 0 3.009625 0.721556 0.097373 18 1 0 3.075062 1.525675 -0.425646 19 8 0 -1.800307 -0.551098 -0.674898 20 8 0 -2.853188 -1.173578 -0.237401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9473067 0.8319664 0.7414206 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.0276071562 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.0154524068 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000750 0.000439 0.000385 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864738861 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020566 0.000003627 -0.000052739 2 6 -0.000004273 -0.000018224 -0.000016189 3 1 -0.000002319 0.000005846 -0.000043973 4 1 0.000024502 0.000019589 0.000006358 5 6 -0.000263877 0.000011793 0.000318569 6 1 0.000091870 0.000054207 0.000058193 7 6 0.000042529 0.000138495 -0.000113668 8 1 -0.000016229 -0.000024458 0.000098717 9 1 0.000092165 -0.000076436 -0.000006859 10 6 -0.000066368 0.000055584 -0.000005682 11 1 0.000011322 0.000077803 -0.000083004 12 6 0.000021471 -0.000012794 -0.000030170 13 1 0.000011978 -0.000049145 0.000022760 14 1 0.000018477 -0.000027058 -0.000007036 15 1 0.000012316 -0.000023774 -0.000002462 16 8 0.000104104 -0.000034818 -0.000452453 17 8 0.000130358 0.000091627 0.000368831 18 1 -0.000111929 -0.000115981 -0.000087339 19 8 0.000521164 0.000302751 -0.000213006 20 8 -0.000637827 -0.000378632 0.000241152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637827 RMS 0.000168700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779436 RMS 0.000104754 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.78D-05 DEPred=-1.93D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 8.4853D-01 1.5939D-01 Trust test= 9.26D-01 RLast= 5.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00358 0.00409 0.00460 0.00615 Eigenvalues --- 0.00627 0.01205 0.03284 0.03828 0.03976 Eigenvalues --- 0.04589 0.04828 0.05116 0.05545 0.05668 Eigenvalues --- 0.05721 0.05792 0.07706 0.07879 0.08716 Eigenvalues --- 0.12609 0.15919 0.15999 0.16000 0.16000 Eigenvalues --- 0.16022 0.16082 0.16465 0.17029 0.17742 Eigenvalues --- 0.19341 0.20468 0.22198 0.25929 0.28098 Eigenvalues --- 0.28975 0.29709 0.30377 0.32137 0.33888 Eigenvalues --- 0.33944 0.34102 0.34124 0.34151 0.34211 Eigenvalues --- 0.34253 0.34289 0.34328 0.35082 0.35297 Eigenvalues --- 0.36831 0.44711 0.52294 0.58910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.75263058D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93348 0.07010 -0.00357 Iteration 1 RMS(Cart)= 0.00469793 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00004 -0.00004 0.00008 0.00004 2.05929 R2 2.05873 -0.00003 -0.00003 0.00004 0.00002 2.05875 R3 2.05684 0.00000 -0.00003 0.00015 0.00012 2.05696 R4 2.87037 -0.00010 0.00000 -0.00022 -0.00022 2.87015 R5 2.06339 -0.00011 -0.00002 -0.00020 -0.00022 2.06317 R6 2.88651 -0.00003 0.00001 -0.00002 -0.00001 2.88650 R7 2.69119 0.00016 -0.00010 0.00080 0.00070 2.69189 R8 2.06507 -0.00010 -0.00004 -0.00010 -0.00013 2.06494 R9 2.06217 -0.00002 -0.00004 0.00014 0.00009 2.06226 R10 2.86352 0.00009 0.00001 0.00031 0.00033 2.86385 R11 2.05963 -0.00011 -0.00004 -0.00013 -0.00017 2.05946 R12 2.86041 -0.00013 -0.00002 -0.00024 -0.00026 2.86014 R13 2.76186 0.00007 0.00002 0.00016 0.00017 2.76204 R14 2.06016 -0.00005 -0.00003 0.00001 -0.00002 2.06015 R15 2.05918 -0.00001 -0.00003 0.00011 0.00007 2.05925 R16 2.05643 0.00000 -0.00003 0.00011 0.00008 2.05652 R17 2.70159 0.00017 0.00000 0.00042 0.00042 2.70201 R18 1.81693 -0.00005 -0.00009 0.00030 0.00020 1.81713 R19 2.45479 0.00078 -0.00010 0.00155 0.00145 2.45623 A1 1.89722 0.00005 -0.00002 0.00040 0.00038 1.89759 A2 1.88518 0.00002 -0.00003 0.00023 0.00020 1.88538 A3 1.93008 -0.00004 0.00003 -0.00024 -0.00021 1.92987 A4 1.89572 0.00001 0.00001 -0.00009 -0.00008 1.89564 A5 1.93967 -0.00004 -0.00002 -0.00014 -0.00017 1.93951 A6 1.91478 0.00001 0.00004 -0.00014 -0.00010 1.91468 A7 1.90892 -0.00002 -0.00002 0.00001 -0.00001 1.90891 A8 1.99384 0.00010 0.00006 0.00039 0.00045 1.99429 A9 1.95048 -0.00004 -0.00005 -0.00003 -0.00008 1.95040 A10 1.90656 -0.00001 0.00000 0.00014 0.00014 1.90670 A11 1.75970 0.00000 -0.00003 -0.00046 -0.00048 1.75922 A12 1.92949 -0.00003 0.00001 -0.00014 -0.00013 1.92936 A13 1.89747 0.00001 -0.00005 0.00034 0.00029 1.89776 A14 1.90253 -0.00009 0.00000 -0.00086 -0.00085 1.90167 A15 2.00664 0.00004 0.00006 0.00002 0.00008 2.00672 A16 1.87587 0.00001 -0.00008 0.00038 0.00030 1.87617 A17 1.90271 -0.00003 -0.00007 0.00023 0.00016 1.90287 A18 1.87449 0.00005 0.00013 -0.00009 0.00004 1.87453 A19 1.94740 -0.00003 0.00001 -0.00039 -0.00039 1.94702 A20 1.98068 -0.00002 0.00000 0.00000 0.00000 1.98069 A21 1.85247 0.00010 0.00010 0.00048 0.00058 1.85305 A22 1.92659 0.00002 -0.00003 -0.00013 -0.00016 1.92643 A23 1.84413 -0.00002 -0.00008 0.00014 0.00006 1.84419 A24 1.90555 -0.00005 0.00000 -0.00006 -0.00006 1.90549 A25 1.93190 -0.00003 -0.00002 -0.00011 -0.00013 1.93177 A26 1.91415 -0.00003 0.00000 -0.00014 -0.00014 1.91401 A27 1.92468 -0.00003 0.00004 -0.00028 -0.00024 1.92443 A28 1.89487 0.00003 -0.00002 0.00027 0.00025 1.89512 A29 1.90328 0.00003 0.00000 0.00009 0.00010 1.90338 A30 1.89430 0.00003 -0.00001 0.00019 0.00019 1.89448 A31 1.89813 -0.00032 -0.00017 -0.00032 -0.00050 1.89764 A32 1.76226 -0.00031 -0.00013 -0.00111 -0.00124 1.76102 A33 1.95644 0.00009 0.00019 -0.00025 -0.00006 1.95638 D1 -0.96900 -0.00001 -0.00019 0.00310 0.00292 -0.96608 D2 1.17383 0.00003 -0.00015 0.00357 0.00341 1.17725 D3 -2.90232 0.00003 -0.00012 0.00366 0.00354 -2.89878 D4 -3.07779 -0.00002 -0.00016 0.00286 0.00270 -3.07510 D5 -0.93496 0.00002 -0.00012 0.00332 0.00319 -0.93177 D6 1.27207 0.00002 -0.00009 0.00341 0.00332 1.27539 D7 1.10864 -0.00001 -0.00018 0.00316 0.00297 1.11161 D8 -3.03171 0.00003 -0.00015 0.00362 0.00347 -3.02824 D9 -0.82468 0.00003 -0.00012 0.00371 0.00360 -0.82108 D10 3.10255 -0.00001 -0.00025 0.00316 0.00291 3.10546 D11 1.06261 0.00001 -0.00013 0.00300 0.00286 1.06547 D12 -1.04259 -0.00001 -0.00035 0.00374 0.00340 -1.03919 D13 -1.03652 0.00002 -0.00023 0.00355 0.00332 -1.03320 D14 -3.07646 0.00004 -0.00011 0.00339 0.00328 -3.07319 D15 1.10153 0.00002 -0.00033 0.00414 0.00381 1.10533 D16 0.88465 -0.00001 -0.00026 0.00301 0.00276 0.88741 D17 -1.15529 0.00002 -0.00013 0.00285 0.00272 -1.15258 D18 3.02270 -0.00001 -0.00035 0.00360 0.00325 3.02594 D19 -1.07736 0.00000 -0.00008 0.00319 0.00311 -1.07424 D20 -3.10365 0.00005 -0.00003 0.00344 0.00341 -3.10024 D21 1.16431 0.00007 -0.00002 0.00357 0.00355 1.16785 D22 0.96884 0.00000 -0.00017 0.00430 0.00413 0.97298 D23 -3.12450 -0.00001 -0.00020 0.00381 0.00361 -3.12090 D24 -1.03169 -0.00002 -0.00013 0.00406 0.00392 -1.02777 D25 3.10407 0.00003 -0.00025 0.00494 0.00470 3.10876 D26 -0.98928 0.00001 -0.00028 0.00445 0.00417 -0.98511 D27 1.10353 0.00001 -0.00021 0.00470 0.00448 1.10801 D28 -1.15166 0.00006 -0.00031 0.00546 0.00515 -1.14652 D29 1.03817 0.00004 -0.00034 0.00496 0.00462 1.04279 D30 3.13098 0.00003 -0.00027 0.00521 0.00494 3.13592 D31 0.96778 0.00005 -0.00001 0.00123 0.00121 0.96899 D32 -1.12258 0.00004 0.00002 0.00106 0.00108 -1.12150 D33 3.07546 0.00004 0.00001 0.00108 0.00109 3.07655 D34 -3.11450 0.00001 -0.00002 0.00059 0.00057 -3.11393 D35 1.07833 0.00000 0.00001 0.00042 0.00043 1.07876 D36 -1.00682 0.00000 -0.00001 0.00045 0.00044 -1.00637 D37 -1.09459 -0.00003 -0.00014 0.00066 0.00052 -1.09407 D38 3.09824 -0.00004 -0.00011 0.00049 0.00038 3.09862 D39 1.01309 -0.00004 -0.00012 0.00051 0.00039 1.01349 D40 2.84109 0.00001 -0.00008 0.00127 0.00118 2.84227 D41 0.77107 0.00000 -0.00010 0.00142 0.00132 0.77239 D42 -1.30100 0.00001 -0.00002 0.00152 0.00150 -1.29950 D43 -2.06162 0.00005 0.00366 -0.00087 0.00278 -2.05884 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.018980 0.001800 NO RMS Displacement 0.004698 0.001200 NO Predicted change in Energy=-2.170785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.355983 -1.755804 1.382432 2 6 0 1.283618 -1.274648 1.073410 3 1 0 1.608593 -0.600595 1.865198 4 1 0 2.037961 -2.048762 0.944812 5 6 0 1.087663 -0.528253 -0.234758 6 1 0 0.698223 -1.215108 -0.988788 7 6 0 0.164315 0.684313 -0.133382 8 1 0 0.116982 1.172012 -1.110082 9 1 0 0.594205 1.399467 0.569955 10 6 0 -1.244195 0.378697 0.335006 11 1 0 -1.243752 -0.139580 1.293699 12 6 0 -2.137625 1.598867 0.395983 13 1 0 -2.163738 2.105576 -0.568933 14 1 0 -1.757465 2.294735 1.143452 15 1 0 -3.149781 1.311349 0.673813 16 8 0 2.331330 -0.161624 -0.824711 17 8 0 3.023156 0.713863 0.069356 18 1 0 3.081629 1.510820 -0.465517 19 8 0 -1.795900 -0.572695 -0.627684 20 8 0 -2.844588 -1.184794 -0.163976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089730 0.000000 3 H 1.771045 1.089442 0.000000 4 H 1.762494 1.088496 1.768801 0.000000 5 C 2.158134 1.518818 2.164814 2.146252 0.000000 6 H 2.456046 2.144503 3.058045 2.495733 1.091785 7 C 2.878992 2.558654 2.780513 3.484645 1.527470 8 H 3.852512 3.480635 3.770853 4.276229 2.144601 9 H 3.266895 2.807071 2.589766 3.757025 2.146432 10 C 2.865967 3.109442 3.382144 4.127586 2.566077 11 H 2.275787 2.779299 2.945338 3.812655 2.814737 12 C 4.294762 4.518949 4.585889 5.571529 3.914711 13 H 5.006703 5.099751 5.242026 6.099526 4.197658 14 H 4.575001 4.689732 4.498244 5.771541 4.238335 15 H 4.711682 5.148017 5.264699 6.186797 4.708033 16 O 3.363761 2.437086 2.819691 2.603568 1.424489 17 O 3.864872 2.826357 2.637013 3.060904 2.319800 18 H 4.638414 3.655129 3.472772 3.968488 2.861287 19 O 3.173471 3.587463 4.219693 4.398864 2.910550 20 O 3.600151 4.310601 4.928454 5.080859 3.987312 6 7 8 9 10 6 H 0.000000 7 C 2.150483 0.000000 8 H 2.459856 1.092719 0.000000 9 H 3.045735 1.091299 1.761250 0.000000 10 C 2.840006 1.515483 2.137857 2.115866 0.000000 11 H 3.183987 2.167489 3.057782 2.504108 1.089818 12 C 4.228248 2.532897 2.744757 2.744617 1.513523 13 H 4.403866 2.762159 2.523107 3.066252 2.155174 14 H 4.784960 2.813717 3.138865 2.580844 2.142016 15 H 4.894319 3.468136 3.724706 3.746462 2.148462 16 O 1.950331 2.426829 2.600646 2.720239 3.797535 17 O 3.200924 2.866173 3.169672 2.573025 4.288729 18 H 3.658568 3.050270 3.052767 2.696642 4.542608 19 O 2.600719 2.380513 2.633596 3.322102 1.461607 20 O 3.637683 3.542314 3.901352 4.363755 2.292323 11 12 13 14 15 11 H 0.000000 12 C 2.151070 0.000000 13 H 3.058839 1.090183 0.000000 14 H 2.492461 1.089708 1.770057 0.000000 15 H 2.474349 1.088262 1.774118 1.768093 0.000000 16 O 4.155642 4.955904 5.040958 5.160001 5.870077 17 O 4.520385 5.246292 5.408155 5.148512 6.231172 18 H 4.952532 5.290610 5.279990 5.159470 6.337849 19 O 2.045525 2.424944 2.704051 3.370542 2.660171 20 O 2.404156 2.926110 3.384388 3.872768 2.650616 16 17 18 19 20 16 O 0.000000 17 O 1.429845 0.000000 18 H 1.867896 0.961586 0.000000 19 O 4.152328 5.036308 5.306375 0.000000 20 O 5.317290 6.171690 6.517461 1.299783 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.329718 -1.777584 1.336251 2 6 0 1.260703 -1.290339 1.047511 3 1 0 1.576897 -0.632867 1.856608 4 1 0 2.016434 -2.061789 0.911280 5 6 0 1.079206 -0.517019 -0.247032 6 1 0 0.698134 -1.188057 -1.019357 7 6 0 0.154773 0.693388 -0.130818 8 1 0 0.118229 1.201183 -1.097690 9 1 0 0.576852 1.393759 0.591860 10 6 0 -1.258822 0.378453 0.315559 11 1 0 -1.268965 -0.159532 1.263280 12 6 0 -2.152892 1.597291 0.391873 13 1 0 -2.168348 2.123844 -0.562590 14 1 0 -1.781027 2.277477 1.157723 15 1 0 -3.168052 1.304305 0.652499 16 8 0 2.329311 -0.138535 -0.815501 17 8 0 3.011199 0.718135 0.104064 18 1 0 3.075566 1.525966 -0.413540 19 8 0 -1.799838 -0.552718 -0.672631 20 8 0 -2.853576 -1.174050 -0.233292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9498402 0.8320400 0.7410633 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.0126984240 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.0005383089 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000499 0.000122 0.000065 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864741488 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028129 0.000024361 -0.000033136 2 6 -0.000002037 -0.000009857 0.000004451 3 1 -0.000014875 -0.000027734 -0.000021572 4 1 -0.000022129 0.000039728 0.000009174 5 6 -0.000090666 -0.000031376 0.000089606 6 1 0.000027219 0.000004062 0.000027187 7 6 0.000022665 0.000048311 -0.000070739 8 1 0.000012856 -0.000020163 0.000065186 9 1 0.000013391 -0.000040920 -0.000016077 10 6 -0.000046120 -0.000005866 0.000000164 11 1 0.000023708 0.000015190 -0.000033517 12 6 -0.000009646 0.000010885 -0.000004557 13 1 0.000004327 -0.000026159 0.000032639 14 1 -0.000008187 -0.000024198 -0.000033621 15 1 0.000036349 0.000013350 -0.000006919 16 8 -0.000034175 -0.000056856 -0.000155492 17 8 0.000049007 0.000203165 0.000037481 18 1 -0.000015552 -0.000132349 0.000079440 19 8 0.000049644 0.000025371 0.000009141 20 8 -0.000023909 -0.000008945 0.000021160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203165 RMS 0.000050192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153396 RMS 0.000032565 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.63D-06 DEPred=-2.17D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1617D-02 Trust test= 1.21D+00 RLast= 2.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00346 0.00408 0.00460 0.00615 Eigenvalues --- 0.00628 0.01229 0.03228 0.03822 0.03988 Eigenvalues --- 0.04617 0.04823 0.05108 0.05552 0.05673 Eigenvalues --- 0.05727 0.05795 0.07723 0.07881 0.08676 Eigenvalues --- 0.12612 0.15876 0.15997 0.16000 0.16001 Eigenvalues --- 0.16028 0.16102 0.16528 0.16898 0.17891 Eigenvalues --- 0.19363 0.20349 0.22276 0.25082 0.27668 Eigenvalues --- 0.28972 0.29669 0.30446 0.32000 0.33886 Eigenvalues --- 0.33988 0.34103 0.34130 0.34151 0.34227 Eigenvalues --- 0.34275 0.34319 0.34334 0.35179 0.35819 Eigenvalues --- 0.36444 0.44989 0.54348 0.62498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.08112171D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29508 -0.26288 -0.02240 -0.00980 Iteration 1 RMS(Cart)= 0.00510822 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 -0.00005 0.00005 -0.00014 -0.00010 2.05919 R2 2.05875 -0.00004 0.00004 -0.00012 -0.00008 2.05867 R3 2.05696 -0.00004 0.00007 -0.00014 -0.00008 2.05688 R4 2.87015 -0.00005 -0.00003 -0.00015 -0.00018 2.86997 R5 2.06317 -0.00003 -0.00005 -0.00008 -0.00012 2.06305 R6 2.88650 -0.00006 0.00002 -0.00019 -0.00016 2.88634 R7 2.69189 0.00002 0.00024 0.00010 0.00034 2.69223 R8 2.06494 -0.00007 0.00000 -0.00021 -0.00021 2.06473 R9 2.06226 -0.00003 0.00007 -0.00009 -0.00002 2.06223 R10 2.86385 -0.00002 0.00012 -0.00007 0.00005 2.86390 R11 2.05946 -0.00004 -0.00001 -0.00009 -0.00009 2.05936 R12 2.86014 -0.00004 -0.00002 -0.00006 -0.00009 2.86006 R13 2.76204 -0.00004 0.00003 -0.00019 -0.00016 2.76187 R14 2.06015 -0.00004 0.00003 -0.00013 -0.00010 2.06004 R15 2.05925 -0.00004 0.00005 -0.00013 -0.00008 2.05917 R16 2.05652 -0.00004 0.00005 -0.00012 -0.00007 2.05645 R17 2.70201 0.00013 0.00004 0.00035 0.00040 2.70241 R18 1.81713 -0.00015 0.00013 -0.00032 -0.00019 1.81695 R19 2.45623 0.00003 0.00047 -0.00003 0.00044 2.45668 A1 1.89759 0.00001 0.00012 0.00005 0.00016 1.89776 A2 1.88538 0.00002 0.00007 0.00007 0.00014 1.88552 A3 1.92987 -0.00004 -0.00007 -0.00027 -0.00035 1.92952 A4 1.89564 -0.00001 -0.00004 -0.00003 -0.00007 1.89557 A5 1.93951 0.00002 -0.00002 0.00019 0.00017 1.93968 A6 1.91468 0.00000 -0.00005 0.00000 -0.00005 1.91463 A7 1.90891 -0.00003 0.00003 -0.00015 -0.00012 1.90879 A8 1.99429 0.00001 0.00008 -0.00001 0.00007 1.99436 A9 1.95040 0.00003 0.00000 0.00017 0.00017 1.95057 A10 1.90670 0.00003 0.00007 0.00033 0.00040 1.90711 A11 1.75922 0.00001 -0.00013 0.00012 -0.00001 1.75921 A12 1.92936 -0.00006 -0.00007 -0.00044 -0.00051 1.92886 A13 1.89776 0.00001 0.00011 0.00019 0.00031 1.89806 A14 1.90167 -0.00001 -0.00025 -0.00037 -0.00063 1.90104 A15 2.00672 -0.00002 0.00001 -0.00010 -0.00010 2.00663 A16 1.87617 0.00000 0.00012 0.00003 0.00015 1.87632 A17 1.90287 0.00002 0.00010 0.00043 0.00053 1.90340 A18 1.87453 0.00001 -0.00009 -0.00017 -0.00026 1.87426 A19 1.94702 -0.00002 -0.00013 -0.00040 -0.00054 1.94648 A20 1.98069 0.00000 -0.00001 0.00004 0.00003 1.98071 A21 1.85305 0.00001 0.00012 0.00010 0.00022 1.85327 A22 1.92643 0.00002 -0.00004 0.00015 0.00011 1.92654 A23 1.84419 0.00000 0.00008 -0.00004 0.00004 1.84423 A24 1.90549 0.00000 0.00000 0.00017 0.00017 1.90565 A25 1.93177 -0.00001 -0.00002 -0.00006 -0.00009 1.93169 A26 1.91401 0.00000 -0.00004 -0.00002 -0.00005 1.91395 A27 1.92443 0.00001 -0.00008 0.00009 0.00000 1.92444 A28 1.89512 0.00000 0.00008 -0.00002 0.00005 1.89517 A29 1.90338 0.00000 0.00002 0.00002 0.00003 1.90341 A30 1.89448 0.00000 0.00005 0.00000 0.00005 1.89453 A31 1.89764 -0.00011 -0.00009 -0.00022 -0.00031 1.89733 A32 1.76102 -0.00002 -0.00026 0.00029 0.00003 1.76105 A33 1.95638 -0.00003 -0.00009 -0.00010 -0.00019 1.95619 D1 -0.96608 0.00000 0.00103 0.00147 0.00250 -0.96358 D2 1.17725 0.00002 0.00120 0.00178 0.00298 1.18023 D3 -2.89878 -0.00001 0.00117 0.00132 0.00249 -2.89629 D4 -3.07510 0.00000 0.00094 0.00147 0.00241 -3.07269 D5 -0.93177 0.00003 0.00111 0.00178 0.00289 -0.92888 D6 1.27539 -0.00001 0.00108 0.00132 0.00240 1.27780 D7 1.11161 0.00000 0.00103 0.00139 0.00242 1.11404 D8 -3.02824 0.00002 0.00120 0.00170 0.00290 -3.02534 D9 -0.82108 -0.00001 0.00117 0.00124 0.00241 -0.81867 D10 3.10546 0.00000 0.00114 0.00340 0.00454 3.11000 D11 1.06547 0.00001 0.00107 0.00346 0.00453 1.07001 D12 -1.03919 0.00002 0.00137 0.00403 0.00540 -1.03379 D13 -1.03320 0.00000 0.00129 0.00344 0.00474 -1.02846 D14 -3.07319 0.00001 0.00122 0.00351 0.00473 -3.06846 D15 1.10533 0.00002 0.00152 0.00408 0.00560 1.11093 D16 0.88741 -0.00001 0.00114 0.00354 0.00468 0.89209 D17 -1.15258 0.00000 0.00107 0.00360 0.00467 -1.14790 D18 3.02594 0.00001 0.00137 0.00418 0.00554 3.03149 D19 -1.07424 0.00000 0.00095 -0.00007 0.00088 -1.07336 D20 -3.10024 0.00001 0.00099 -0.00003 0.00096 -3.09928 D21 1.16785 0.00000 0.00100 -0.00030 0.00071 1.16856 D22 0.97298 -0.00001 0.00140 0.00145 0.00285 0.97583 D23 -3.12090 -0.00001 0.00123 0.00135 0.00258 -3.11832 D24 -1.02777 0.00000 0.00130 0.00164 0.00295 -1.02482 D25 3.10876 0.00000 0.00163 0.00196 0.00359 3.11235 D26 -0.98511 0.00000 0.00146 0.00186 0.00332 -0.98179 D27 1.10801 0.00001 0.00153 0.00215 0.00369 1.11170 D28 -1.14652 0.00001 0.00178 0.00213 0.00391 -1.14261 D29 1.04279 0.00002 0.00161 0.00203 0.00364 1.04643 D30 3.13592 0.00003 0.00169 0.00232 0.00401 3.13993 D31 0.96899 0.00001 0.00040 0.00101 0.00140 0.97039 D32 -1.12150 0.00002 0.00034 0.00109 0.00142 -1.12008 D33 3.07655 0.00001 0.00035 0.00104 0.00139 3.07794 D34 -3.11393 -0.00001 0.00018 0.00061 0.00079 -3.11314 D35 1.07876 0.00000 0.00012 0.00069 0.00081 1.07958 D36 -1.00637 0.00000 0.00013 0.00065 0.00078 -1.00559 D37 -1.09407 0.00000 0.00025 0.00075 0.00099 -1.09307 D38 3.09862 0.00000 0.00019 0.00082 0.00102 3.09964 D39 1.01349 0.00000 0.00020 0.00078 0.00098 1.01447 D40 2.84227 -0.00001 0.00041 -0.00040 0.00001 2.84228 D41 0.77239 0.00001 0.00047 0.00003 0.00050 0.77289 D42 -1.29950 0.00000 0.00047 -0.00020 0.00027 -1.29923 D43 -2.05884 0.00000 0.00046 -0.00091 -0.00045 -2.05929 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.021081 0.001800 NO RMS Displacement 0.005109 0.001200 NO Predicted change in Energy=-5.592423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.353128 -1.760257 1.374372 2 6 0 1.280856 -1.276375 1.070105 3 1 0 1.601482 -0.603570 1.864665 4 1 0 2.037399 -2.048426 0.942370 5 6 0 1.087846 -0.527482 -0.236961 6 1 0 0.700346 -1.212981 -0.993127 7 6 0 0.164610 0.685039 -0.135330 8 1 0 0.115628 1.172050 -1.112169 9 1 0 0.595985 1.400416 0.566852 10 6 0 -1.242851 0.379757 0.336504 11 1 0 -1.239748 -0.134613 1.297239 12 6 0 -2.137434 1.599177 0.394339 13 1 0 -2.166707 2.101327 -0.572804 14 1 0 -1.755946 2.298837 1.137520 15 1 0 -3.148471 1.311845 0.676259 16 8 0 2.332864 -0.159281 -0.823509 17 8 0 3.022744 0.713794 0.074745 18 1 0 3.082736 1.512089 -0.457782 19 8 0 -1.795204 -0.576165 -0.621182 20 8 0 -2.842648 -1.187347 -0.152821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089679 0.000000 3 H 1.771073 1.089400 0.000000 4 H 1.762508 1.088455 1.768689 0.000000 5 C 2.157762 1.518722 2.164819 2.146100 0.000000 6 H 2.454613 2.144281 3.057843 2.496363 1.091720 7 C 2.879968 2.558560 2.779405 3.484338 1.527384 8 H 3.851976 3.480642 3.771224 4.276190 2.144669 9 H 3.271226 2.808473 2.590618 3.756753 2.145887 10 C 2.864259 3.106452 3.375268 4.125916 2.565948 11 H 2.277262 2.776447 2.935043 3.811601 2.815281 12 C 4.295249 4.517762 4.581861 5.570869 3.914544 13 H 5.005287 5.098404 5.239940 6.098419 4.197087 14 H 4.580452 4.691359 4.497224 5.772888 4.238446 15 H 4.710240 5.145185 5.257677 6.185101 4.707809 16 O 3.363505 2.437293 2.821098 2.602787 1.424669 17 O 3.864817 2.825896 2.638038 3.058355 2.319861 18 H 4.638513 3.654688 3.473310 3.966160 2.861503 19 O 3.162221 3.579510 4.209235 4.393301 2.908947 20 O 3.587970 4.301949 4.915418 5.075014 3.986387 6 7 8 9 10 6 H 0.000000 7 C 2.150653 0.000000 8 H 2.458544 1.092609 0.000000 9 H 3.045368 1.091287 1.761251 0.000000 10 C 2.842665 1.515510 2.138189 2.115685 0.000000 11 H 3.189454 2.167095 3.057721 2.501938 1.089769 12 C 4.229219 2.532904 2.743774 2.746061 1.513477 13 H 4.402420 2.762661 2.522603 3.069619 2.155031 14 H 4.786010 2.813010 3.135848 2.581550 2.141906 15 H 4.896426 3.468150 3.724562 3.747101 2.148397 16 O 1.950428 2.426478 2.602288 2.717077 3.797622 17 O 3.200991 2.865988 3.173339 2.569586 4.286653 18 H 3.659014 3.050156 3.057381 2.691891 4.541340 19 O 2.602239 2.380663 2.636021 3.322059 1.461520 20 O 3.641371 3.542560 3.903653 4.363329 2.292292 11 12 13 14 15 11 H 0.000000 12 C 2.151069 0.000000 13 H 3.058716 1.090128 0.000000 14 H 2.492719 1.089667 1.770013 0.000000 15 H 2.474081 1.088225 1.774064 1.768061 0.000000 16 O 4.154725 4.955694 5.041760 5.158134 5.870140 17 O 4.514767 5.245329 5.410635 5.145651 6.229235 18 H 4.947281 5.289979 5.283662 5.155270 6.336725 19 O 2.045443 2.424978 2.703575 3.370490 2.660688 20 O 2.404207 2.925992 3.383587 3.872903 2.650822 16 17 18 19 20 16 O 0.000000 17 O 1.430054 0.000000 18 H 1.868031 0.961488 0.000000 19 O 4.153995 5.035963 5.308654 0.000000 20 O 5.319086 6.170004 6.518446 1.300017 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.324299 -1.784121 1.323390 2 6 0 1.255900 -1.294336 1.041201 3 1 0 1.567375 -0.639815 1.854452 4 1 0 2.013457 -2.063981 0.905230 5 6 0 1.079028 -0.516122 -0.250936 6 1 0 0.700216 -1.184137 -1.026893 7 6 0 0.155366 0.694613 -0.133166 8 1 0 0.118397 1.203472 -1.099339 9 1 0 0.578717 1.393671 0.590020 10 6 0 -1.257835 0.380037 0.314802 11 1 0 -1.266563 -0.155772 1.263711 12 6 0 -2.152317 1.598629 0.389288 13 1 0 -2.169687 2.122388 -0.566616 14 1 0 -1.779351 2.281097 1.152510 15 1 0 -3.166834 1.305917 0.652554 16 8 0 2.331213 -0.135928 -0.814113 17 8 0 3.010792 0.716163 0.111720 18 1 0 3.077645 1.526159 -0.401989 19 8 0 -1.799234 -0.553664 -0.670657 20 8 0 -2.852587 -1.174297 -0.228719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9511214 0.8328112 0.7411217 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.0702975439 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.0581308920 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000511 0.000208 0.000159 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864742113 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008796 0.000004564 -0.000003539 2 6 0.000010031 -0.000010506 -0.000000314 3 1 -0.000006839 -0.000010118 0.000004161 4 1 -0.000013148 0.000013973 0.000004409 5 6 0.000027647 0.000027726 0.000016222 6 1 0.000005721 -0.000005148 0.000000428 7 6 -0.000037259 -0.000003224 -0.000004290 8 1 0.000009989 -0.000002154 0.000011454 9 1 -0.000002782 -0.000016508 -0.000014378 10 6 0.000007202 0.000015051 -0.000004630 11 1 0.000004545 -0.000000843 -0.000003521 12 6 -0.000008016 -0.000016636 -0.000002248 13 1 0.000001140 -0.000002835 0.000005901 14 1 -0.000003012 -0.000003813 -0.000015849 15 1 0.000011907 0.000012278 -0.000003605 16 8 -0.000029905 -0.000005512 -0.000026047 17 8 0.000015456 0.000046086 0.000013975 18 1 -0.000010717 -0.000058939 0.000011263 19 8 -0.000129037 -0.000061828 0.000070770 20 8 0.000138281 0.000078387 -0.000060163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138281 RMS 0.000033769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169787 RMS 0.000020311 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.26D-07 DEPred=-5.59D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.01D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00342 0.00408 0.00460 0.00611 Eigenvalues --- 0.00629 0.01224 0.03210 0.03892 0.03991 Eigenvalues --- 0.04605 0.04848 0.05105 0.05552 0.05674 Eigenvalues --- 0.05731 0.05796 0.07698 0.07877 0.08648 Eigenvalues --- 0.12632 0.15779 0.15994 0.16000 0.16003 Eigenvalues --- 0.16026 0.16140 0.16330 0.16871 0.18047 Eigenvalues --- 0.19383 0.20333 0.22306 0.26115 0.27701 Eigenvalues --- 0.29072 0.29779 0.30522 0.31957 0.33897 Eigenvalues --- 0.34030 0.34123 0.34134 0.34149 0.34196 Eigenvalues --- 0.34285 0.34311 0.34355 0.34827 0.35221 Eigenvalues --- 0.36600 0.45138 0.52982 0.67107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.65586616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17336 -0.18961 0.00300 0.00359 0.00966 Iteration 1 RMS(Cart)= 0.00156159 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00001 -0.00004 0.00000 -0.00004 2.05916 R2 2.05867 -0.00001 -0.00004 0.00002 -0.00002 2.05865 R3 2.05688 -0.00002 -0.00004 -0.00002 -0.00006 2.05683 R4 2.86997 0.00000 -0.00006 0.00005 -0.00001 2.86996 R5 2.06305 0.00000 -0.00003 0.00002 -0.00001 2.06304 R6 2.88634 0.00000 -0.00005 0.00005 0.00000 2.88634 R7 2.69223 -0.00003 0.00004 -0.00005 0.00000 2.69223 R8 2.06473 -0.00001 -0.00006 0.00000 -0.00006 2.06467 R9 2.06223 -0.00002 -0.00003 -0.00003 -0.00006 2.06218 R10 2.86390 -0.00002 -0.00002 -0.00004 -0.00006 2.86384 R11 2.05936 0.00000 -0.00004 0.00003 -0.00001 2.05935 R12 2.86006 -0.00001 -0.00005 0.00001 -0.00005 2.86001 R13 2.76187 -0.00002 -0.00001 -0.00008 -0.00009 2.76178 R14 2.06004 -0.00001 -0.00004 0.00001 -0.00003 2.06001 R15 2.05917 -0.00001 -0.00003 -0.00001 -0.00004 2.05913 R16 2.05645 -0.00001 -0.00003 -0.00001 -0.00004 2.05640 R17 2.70241 0.00001 0.00014 -0.00009 0.00005 2.70246 R18 1.81695 -0.00005 -0.00008 -0.00003 -0.00011 1.81684 R19 2.45668 -0.00017 0.00004 -0.00025 -0.00021 2.45647 A1 1.89776 -0.00001 0.00002 -0.00002 0.00000 1.89776 A2 1.88552 0.00000 0.00002 -0.00002 0.00000 1.88552 A3 1.92952 0.00000 -0.00005 -0.00004 -0.00009 1.92943 A4 1.89557 0.00000 0.00000 -0.00002 -0.00002 1.89555 A5 1.93968 0.00002 0.00001 0.00014 0.00015 1.93983 A6 1.91463 0.00000 0.00000 -0.00004 -0.00004 1.91459 A7 1.90879 -0.00001 -0.00005 -0.00006 -0.00011 1.90868 A8 1.99436 0.00001 0.00004 0.00010 0.00014 1.99449 A9 1.95057 0.00000 0.00002 0.00003 0.00006 1.95063 A10 1.90711 0.00000 0.00004 -0.00001 0.00003 1.90714 A11 1.75921 0.00000 0.00000 -0.00015 -0.00015 1.75906 A12 1.92886 0.00000 -0.00006 0.00005 -0.00001 1.92885 A13 1.89806 -0.00001 0.00004 0.00000 0.00003 1.89809 A14 1.90104 -0.00001 -0.00009 -0.00011 -0.00020 1.90084 A15 2.00663 0.00001 -0.00002 0.00009 0.00008 2.00670 A16 1.87632 0.00000 0.00001 -0.00003 -0.00002 1.87630 A17 1.90340 0.00000 0.00006 0.00013 0.00019 1.90359 A18 1.87426 0.00000 0.00001 -0.00010 -0.00008 1.87418 A19 1.94648 -0.00001 -0.00007 -0.00007 -0.00014 1.94634 A20 1.98071 0.00001 0.00001 0.00002 0.00003 1.98074 A21 1.85327 0.00000 0.00005 -0.00003 0.00002 1.85328 A22 1.92654 0.00001 0.00002 0.00007 0.00009 1.92663 A23 1.84423 0.00000 -0.00003 0.00005 0.00002 1.84426 A24 1.90565 0.00000 0.00002 -0.00003 -0.00002 1.90564 A25 1.93169 0.00000 -0.00003 0.00000 -0.00003 1.93166 A26 1.91395 0.00000 -0.00001 0.00000 -0.00002 1.91394 A27 1.92444 0.00001 0.00001 0.00008 0.00009 1.92453 A28 1.89517 0.00000 0.00001 -0.00005 -0.00004 1.89513 A29 1.90341 0.00000 0.00001 -0.00002 0.00000 1.90341 A30 1.89453 0.00000 0.00001 -0.00001 0.00000 1.89453 A31 1.89733 -0.00001 -0.00006 -0.00005 -0.00011 1.89723 A32 1.76105 -0.00004 -0.00004 -0.00029 -0.00033 1.76072 A33 1.95619 0.00000 -0.00002 0.00000 -0.00002 1.95617 D1 -0.96358 0.00000 0.00028 0.00062 0.00090 -0.96268 D2 1.18023 0.00000 0.00033 0.00063 0.00096 1.18119 D3 -2.89629 0.00001 0.00029 0.00082 0.00111 -2.89518 D4 -3.07269 0.00000 0.00028 0.00058 0.00086 -3.07182 D5 -0.92888 0.00000 0.00033 0.00059 0.00092 -0.92795 D6 1.27780 0.00001 0.00030 0.00078 0.00107 1.27887 D7 1.11404 0.00000 0.00028 0.00054 0.00082 1.11485 D8 -3.02534 0.00000 0.00032 0.00056 0.00088 -3.02446 D9 -0.81867 0.00000 0.00029 0.00074 0.00103 -0.81764 D10 3.11000 0.00000 0.00054 0.00066 0.00120 3.11120 D11 1.07001 0.00001 0.00057 0.00075 0.00132 1.07133 D12 -1.03379 0.00001 0.00063 0.00089 0.00153 -1.03226 D13 -1.02846 0.00000 0.00054 0.00065 0.00119 -1.02728 D14 -3.06846 0.00000 0.00056 0.00074 0.00130 -3.06715 D15 1.11093 0.00001 0.00063 0.00088 0.00151 1.11245 D16 0.89209 -0.00001 0.00053 0.00049 0.00102 0.89311 D17 -1.14790 0.00000 0.00056 0.00058 0.00114 -1.14677 D18 3.03149 0.00000 0.00062 0.00072 0.00135 3.03283 D19 -1.07336 0.00000 0.00009 0.00047 0.00056 -1.07280 D20 -3.09928 0.00001 0.00013 0.00060 0.00074 -3.09854 D21 1.16856 0.00001 0.00011 0.00067 0.00078 1.16934 D22 0.97583 0.00000 0.00031 0.00060 0.00091 0.97673 D23 -3.11832 0.00000 0.00029 0.00065 0.00093 -3.11739 D24 -1.02482 0.00000 0.00035 0.00059 0.00094 -1.02388 D25 3.11235 0.00000 0.00039 0.00076 0.00115 3.11350 D26 -0.98179 0.00001 0.00037 0.00081 0.00117 -0.98062 D27 1.11170 0.00000 0.00043 0.00075 0.00118 1.11289 D28 -1.14261 0.00000 0.00043 0.00075 0.00118 -1.14143 D29 1.04643 0.00001 0.00041 0.00079 0.00121 1.04764 D30 3.13993 0.00000 0.00047 0.00074 0.00121 3.14114 D31 0.97039 0.00000 0.00019 0.00037 0.00056 0.97095 D32 -1.12008 0.00000 0.00021 0.00044 0.00064 -1.11944 D33 3.07794 0.00000 0.00020 0.00040 0.00060 3.07854 D34 -3.11314 0.00000 0.00012 0.00034 0.00046 -3.11267 D35 1.07958 0.00000 0.00014 0.00041 0.00054 1.08012 D36 -1.00559 0.00000 0.00013 0.00037 0.00050 -1.00509 D37 -1.09307 0.00000 0.00011 0.00042 0.00053 -1.09254 D38 3.09964 0.00000 0.00012 0.00049 0.00062 3.10025 D39 1.01447 0.00000 0.00012 0.00045 0.00057 1.01504 D40 2.84228 -0.00001 -0.00005 -0.00030 -0.00035 2.84192 D41 0.77289 0.00000 0.00002 -0.00023 -0.00021 0.77268 D42 -1.29923 0.00000 0.00000 -0.00032 -0.00032 -1.29955 D43 -2.05929 -0.00001 -0.00066 -0.00110 -0.00177 -2.06106 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006056 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-8.198631D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.352563 -1.761789 1.371928 2 6 0 1.280192 -1.276849 1.069119 3 1 0 1.599428 -0.604576 1.864674 4 1 0 2.037489 -2.048127 0.941439 5 6 0 1.087844 -0.527011 -0.237496 6 1 0 0.700880 -1.212078 -0.994316 7 6 0 0.164482 0.685398 -0.135685 8 1 0 0.115103 1.172319 -1.112515 9 1 0 0.596208 1.400796 0.566212 10 6 0 -1.242656 0.380156 0.337037 11 1 0 -1.238837 -0.133094 1.298361 12 6 0 -2.137688 1.599267 0.393785 13 1 0 -2.167962 2.099919 -0.574085 14 1 0 -1.755821 2.300217 1.135521 15 1 0 -3.148365 1.312040 0.677008 16 8 0 2.333119 -0.158412 -0.823246 17 8 0 3.022854 0.713414 0.076371 18 1 0 3.084511 1.511648 -0.455951 19 8 0 -1.795016 -0.577078 -0.619258 20 8 0 -2.841712 -1.188326 -0.149616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089659 0.000000 3 H 1.771048 1.089390 0.000000 4 H 1.762466 1.088425 1.768643 0.000000 5 C 2.157675 1.518716 2.164913 2.146045 0.000000 6 H 2.454102 2.144192 3.057821 2.496527 1.091712 7 C 2.880450 2.558667 2.779306 3.484324 1.527383 8 H 3.851991 3.480716 3.771503 4.276163 2.144669 9 H 3.272687 2.809009 2.591133 3.756748 2.145714 10 C 2.864201 3.105861 3.373545 4.125677 2.565983 11 H 2.278292 2.776011 2.932363 3.811700 2.815577 12 C 4.295906 4.517746 4.581100 5.570953 3.914541 13 H 5.005277 5.098279 5.239758 6.098272 4.196943 14 H 4.582691 4.692247 4.497464 5.773644 4.238493 15 H 4.710396 5.144727 5.255997 6.184960 4.707855 16 O 3.363362 2.437335 2.821750 2.602409 1.424667 17 O 3.864654 2.825521 2.638422 3.057024 2.319791 18 H 4.638973 3.654740 3.474072 3.964965 2.861910 19 O 3.159186 3.577318 4.206295 4.391794 2.908459 20 O 3.584319 4.299215 4.911400 5.073092 3.985784 6 7 8 9 10 6 H 0.000000 7 C 2.150671 0.000000 8 H 2.458141 1.092578 0.000000 9 H 3.045212 1.091257 1.761190 0.000000 10 C 2.843421 1.515478 2.138278 2.115572 0.000000 11 H 3.191094 2.166961 3.057708 2.501249 1.089763 12 C 4.229416 2.532880 2.743409 2.746509 1.513452 13 H 4.401838 2.762853 2.522446 3.070780 2.154976 14 H 4.786210 2.812680 3.134673 2.581688 2.141857 15 H 4.897059 3.468156 3.724532 3.747263 2.148422 16 O 1.950302 2.426467 2.602713 2.716354 3.797693 17 O 3.200852 2.866365 3.174754 2.569251 4.286442 18 H 3.659264 3.051529 3.060001 2.692352 4.542409 19 O 2.602574 2.380613 2.636711 3.321938 1.461471 20 O 3.641984 3.542349 3.904174 4.362941 2.292149 11 12 13 14 15 11 H 0.000000 12 C 2.151108 0.000000 13 H 3.058705 1.090111 0.000000 14 H 2.492948 1.089645 1.769953 0.000000 15 H 2.474022 1.088202 1.774029 1.768023 0.000000 16 O 4.154603 4.955675 5.042010 5.157621 5.870235 17 O 4.513518 5.245635 5.412030 5.145433 6.229211 18 H 4.947133 5.291606 5.286633 5.155913 6.338153 19 O 2.045414 2.424904 2.703228 3.370402 2.660944 20 O 2.404030 2.926023 3.383293 3.873069 2.651259 16 17 18 19 20 16 O 0.000000 17 O 1.430079 0.000000 18 H 1.867778 0.961429 0.000000 19 O 4.154322 5.035985 5.310294 0.000000 20 O 5.319152 6.169346 6.519495 1.299909 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.323085 -1.786280 1.319465 2 6 0 1.254712 -1.295445 1.039274 3 1 0 1.564659 -0.641970 1.853935 4 1 0 2.012954 -2.064349 0.903164 5 6 0 1.078952 -0.515561 -0.251999 6 1 0 0.700797 -1.182649 -1.029062 7 6 0 0.155297 0.695121 -0.133632 8 1 0 0.118258 1.204428 -1.099532 9 1 0 0.578906 1.393749 0.589773 10 6 0 -1.257755 0.380514 0.314678 11 1 0 -1.266101 -0.154711 1.263913 12 6 0 -2.152524 1.598905 0.388499 13 1 0 -2.170559 2.121714 -0.567894 14 1 0 -1.779269 2.282223 1.150786 15 1 0 -3.166808 1.306264 0.652643 16 8 0 2.331585 -0.134851 -0.813822 17 8 0 3.010874 0.715355 0.113993 18 1 0 3.079638 1.525557 -0.399028 19 8 0 -1.799046 -0.553913 -0.670080 20 8 0 -2.851870 -1.174739 -0.227476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9515329 0.8330167 0.7411280 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.0900019870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.0778343311 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000059 0.000015 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864742193 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005851 0.000001117 0.000003541 2 6 0.000000007 0.000004676 0.000000562 3 1 -0.000002903 -0.000000759 0.000005487 4 1 -0.000000429 -0.000000358 0.000000813 5 6 0.000030876 0.000002817 -0.000023129 6 1 -0.000008779 -0.000008992 0.000002048 7 6 -0.000007842 -0.000001152 0.000011727 8 1 0.000005625 -0.000000041 -0.000003899 9 1 0.000003741 0.000005779 -0.000001945 10 6 0.000027659 0.000010118 -0.000004995 11 1 -0.000002767 -0.000004236 0.000001850 12 6 0.000000240 -0.000009604 -0.000000151 13 1 0.000000961 0.000001202 -0.000004718 14 1 0.000000559 0.000006032 -0.000002879 15 1 -0.000000839 0.000002694 -0.000001549 16 8 -0.000039333 -0.000023901 0.000002216 17 8 0.000011534 0.000020153 0.000010491 18 1 0.000004762 0.000002212 0.000006025 19 8 -0.000064227 -0.000030705 0.000027291 20 8 0.000047006 0.000022948 -0.000028785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064227 RMS 0.000016008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058919 RMS 0.000008633 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.96D-08 DEPred=-8.20D-08 R= 9.71D-01 Trust test= 9.71D-01 RLast= 6.51D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00354 0.00409 0.00453 0.00599 Eigenvalues --- 0.00628 0.01245 0.03219 0.03868 0.03996 Eigenvalues --- 0.04778 0.04895 0.05107 0.05557 0.05675 Eigenvalues --- 0.05721 0.05785 0.07742 0.07869 0.08601 Eigenvalues --- 0.12646 0.15596 0.15988 0.16000 0.16002 Eigenvalues --- 0.16034 0.16151 0.16521 0.16984 0.18166 Eigenvalues --- 0.19408 0.20374 0.22763 0.26044 0.27687 Eigenvalues --- 0.29140 0.29791 0.30551 0.32304 0.33910 Eigenvalues --- 0.33999 0.34109 0.34130 0.34163 0.34242 Eigenvalues --- 0.34264 0.34314 0.34342 0.35192 0.35646 Eigenvalues --- 0.39018 0.44900 0.53076 0.59318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.14549664D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04684 0.02695 -0.13386 0.05378 0.00629 Iteration 1 RMS(Cart)= 0.00032320 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 -0.00002 0.00002 0.00001 2.05917 R2 2.05865 0.00000 -0.00001 0.00001 0.00000 2.05865 R3 2.05683 0.00000 -0.00002 0.00002 0.00000 2.05682 R4 2.86996 0.00000 0.00000 0.00000 0.00000 2.86995 R5 2.06304 0.00001 0.00000 0.00002 0.00002 2.06306 R6 2.88634 -0.00001 -0.00001 -0.00001 -0.00002 2.88632 R7 2.69223 -0.00003 -0.00003 -0.00004 -0.00007 2.69216 R8 2.06467 0.00000 -0.00001 0.00002 0.00000 2.06468 R9 2.06218 0.00000 -0.00001 0.00002 0.00000 2.06218 R10 2.86384 -0.00001 -0.00002 -0.00001 -0.00003 2.86381 R11 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R12 2.86001 0.00000 0.00000 -0.00002 -0.00002 2.85999 R13 2.76178 0.00001 -0.00002 0.00006 0.00003 2.76181 R14 2.06001 0.00000 -0.00001 0.00002 0.00000 2.06001 R15 2.05913 0.00000 -0.00002 0.00002 0.00000 2.05913 R16 2.05640 0.00000 -0.00002 0.00001 0.00000 2.05640 R17 2.70246 0.00003 0.00001 0.00009 0.00010 2.70255 R18 1.81684 0.00000 -0.00004 0.00003 -0.00001 1.81683 R19 2.45647 -0.00006 -0.00007 -0.00004 -0.00011 2.45636 A1 1.89776 0.00000 -0.00001 -0.00001 -0.00003 1.89773 A2 1.88552 0.00000 0.00000 0.00001 0.00001 1.88553 A3 1.92943 0.00000 -0.00001 -0.00001 -0.00003 1.92940 A4 1.89555 0.00000 0.00000 0.00001 0.00001 1.89556 A5 1.93983 0.00001 0.00003 0.00002 0.00005 1.93988 A6 1.91459 0.00000 0.00000 -0.00002 -0.00002 1.91458 A7 1.90868 0.00000 -0.00002 -0.00003 -0.00005 1.90863 A8 1.99449 -0.00001 -0.00001 -0.00002 -0.00003 1.99446 A9 1.95063 0.00001 0.00002 0.00001 0.00003 1.95066 A10 1.90714 0.00000 0.00002 -0.00001 0.00001 1.90715 A11 1.75906 0.00000 0.00002 0.00006 0.00008 1.75914 A12 1.92885 -0.00001 -0.00003 0.00000 -0.00003 1.92882 A13 1.89809 0.00000 0.00000 -0.00002 -0.00002 1.89807 A14 1.90084 0.00000 0.00000 -0.00002 -0.00002 1.90082 A15 2.00670 -0.00001 0.00000 -0.00002 -0.00002 2.00668 A16 1.87630 0.00000 -0.00001 -0.00002 -0.00003 1.87627 A17 1.90359 0.00001 0.00003 0.00003 0.00006 1.90365 A18 1.87418 0.00000 -0.00001 0.00004 0.00003 1.87421 A19 1.94634 0.00000 -0.00002 0.00002 0.00000 1.94633 A20 1.98074 0.00000 0.00000 0.00000 0.00000 1.98074 A21 1.85328 0.00001 -0.00001 0.00007 0.00006 1.85334 A22 1.92663 0.00000 0.00002 0.00000 0.00001 1.92665 A23 1.84426 0.00000 -0.00001 -0.00002 -0.00003 1.84423 A24 1.90564 -0.00001 0.00001 -0.00006 -0.00005 1.90559 A25 1.93166 0.00000 0.00000 -0.00002 -0.00002 1.93164 A26 1.91394 0.00000 0.00000 0.00002 0.00002 1.91396 A27 1.92453 0.00000 0.00002 0.00000 0.00003 1.92455 A28 1.89513 0.00000 -0.00001 -0.00001 -0.00003 1.89510 A29 1.90341 0.00000 0.00000 0.00000 0.00000 1.90340 A30 1.89453 0.00000 -0.00001 0.00001 0.00000 1.89453 A31 1.89723 0.00000 -0.00001 0.00000 -0.00001 1.89721 A32 1.76072 0.00001 0.00005 -0.00003 0.00001 1.76073 A33 1.95617 0.00002 0.00001 0.00009 0.00009 1.95627 D1 -0.96268 0.00000 0.00003 0.00011 0.00014 -0.96254 D2 1.18119 0.00000 0.00004 0.00005 0.00009 1.18128 D3 -2.89518 0.00000 0.00001 0.00004 0.00005 -2.89512 D4 -3.07182 0.00000 0.00004 0.00012 0.00016 -3.07167 D5 -0.92795 0.00000 0.00005 0.00006 0.00011 -0.92784 D6 1.27887 0.00000 0.00002 0.00005 0.00007 1.27894 D7 1.11485 0.00000 0.00002 0.00010 0.00012 1.11498 D8 -3.02446 0.00000 0.00003 0.00005 0.00008 -3.02439 D9 -0.81764 -0.00001 0.00000 0.00004 0.00004 -0.81761 D10 3.11120 0.00000 0.00019 0.00017 0.00036 3.11156 D11 1.07133 0.00000 0.00021 0.00021 0.00042 1.07174 D12 -1.03226 0.00000 0.00023 0.00018 0.00041 -1.03185 D13 -1.02728 0.00000 0.00018 0.00010 0.00028 -1.02700 D14 -3.06715 0.00000 0.00020 0.00014 0.00034 -3.06682 D15 1.11245 0.00000 0.00022 0.00011 0.00033 1.11278 D16 0.89311 0.00000 0.00020 0.00017 0.00037 0.89348 D17 -1.14677 0.00000 0.00022 0.00021 0.00043 -1.14634 D18 3.03283 0.00000 0.00024 0.00018 0.00042 3.03325 D19 -1.07280 0.00000 -0.00010 0.00014 0.00004 -1.07277 D20 -3.09854 0.00000 -0.00010 0.00014 0.00004 -3.09851 D21 1.16934 0.00000 -0.00012 0.00012 -0.00001 1.16933 D22 0.97673 0.00000 -0.00001 0.00001 -0.00001 0.97673 D23 -3.11739 0.00000 0.00000 0.00002 0.00001 -3.11737 D24 -1.02388 0.00000 0.00001 -0.00002 -0.00001 -1.02389 D25 3.11350 0.00000 0.00001 -0.00001 0.00000 3.11350 D26 -0.98062 0.00000 0.00002 0.00000 0.00002 -0.98060 D27 1.11289 0.00000 0.00003 -0.00004 0.00000 1.11289 D28 -1.14143 0.00000 0.00000 0.00001 0.00001 -1.14142 D29 1.04764 0.00000 0.00001 0.00002 0.00003 1.04767 D30 3.14114 0.00000 0.00003 -0.00001 0.00001 3.14115 D31 0.97095 0.00000 0.00005 0.00016 0.00021 0.97117 D32 -1.11944 0.00000 0.00007 0.00017 0.00024 -1.11920 D33 3.07854 0.00000 0.00007 0.00014 0.00021 3.07874 D34 -3.11267 0.00000 0.00004 0.00018 0.00022 -3.11245 D35 1.08012 0.00000 0.00006 0.00019 0.00025 1.08037 D36 -1.00509 0.00000 0.00005 0.00016 0.00022 -1.00488 D37 -1.09254 0.00000 0.00005 0.00011 0.00017 -1.09237 D38 3.10025 0.00000 0.00007 0.00013 0.00020 3.10045 D39 1.01504 0.00000 0.00006 0.00010 0.00016 1.01521 D40 2.84192 0.00000 -0.00010 -0.00004 -0.00013 2.84179 D41 0.77268 0.00000 -0.00006 -0.00008 -0.00015 0.77254 D42 -1.29955 0.00000 -0.00009 -0.00004 -0.00012 -1.29967 D43 -2.06106 0.00000 0.00002 -0.00035 -0.00032 -2.06138 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.260231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5274 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4247 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5155 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4615 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4301 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9614 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7334 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0321 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5481 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6068 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.144 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6981 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3594 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.2761 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7629 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2711 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7867 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5148 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7528 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9102 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.9756 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5042 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.0676 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.3825 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.5168 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.4881 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1853 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3878 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6681 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.185 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6758 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6606 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2672 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5828 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0572 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5486 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.703 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.8818 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0805 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.1577 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 67.6771 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -165.8814 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.0026 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.1678 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 73.2737 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.8764 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.2889 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -46.8474 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 178.2588 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 61.3824 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -59.1442 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -58.8585 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -175.7349 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 63.7385 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 51.1714 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -65.705 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 173.7684 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.4671 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.5334 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 66.9982 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 55.9626 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.6131 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -58.6642 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 178.3904 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -56.1852 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 63.7637 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -65.3991 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.0252 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 179.9741 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.6316 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.1391 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.3871 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.343 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.8863 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.5875 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.5978 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.6314 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.1576 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.8303 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.2715 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.4588 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -118.0899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.352563 -1.761789 1.371928 2 6 0 1.280192 -1.276849 1.069119 3 1 0 1.599428 -0.604576 1.864674 4 1 0 2.037489 -2.048127 0.941439 5 6 0 1.087844 -0.527011 -0.237496 6 1 0 0.700880 -1.212078 -0.994316 7 6 0 0.164482 0.685398 -0.135685 8 1 0 0.115103 1.172319 -1.112515 9 1 0 0.596208 1.400796 0.566212 10 6 0 -1.242656 0.380156 0.337037 11 1 0 -1.238837 -0.133094 1.298361 12 6 0 -2.137688 1.599267 0.393785 13 1 0 -2.167962 2.099919 -0.574085 14 1 0 -1.755821 2.300217 1.135521 15 1 0 -3.148365 1.312040 0.677008 16 8 0 2.333119 -0.158412 -0.823246 17 8 0 3.022854 0.713414 0.076371 18 1 0 3.084511 1.511648 -0.455951 19 8 0 -1.795016 -0.577078 -0.619258 20 8 0 -2.841712 -1.188326 -0.149616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089659 0.000000 3 H 1.771048 1.089390 0.000000 4 H 1.762466 1.088425 1.768643 0.000000 5 C 2.157675 1.518716 2.164913 2.146045 0.000000 6 H 2.454102 2.144192 3.057821 2.496527 1.091712 7 C 2.880450 2.558667 2.779306 3.484324 1.527383 8 H 3.851991 3.480716 3.771503 4.276163 2.144669 9 H 3.272687 2.809009 2.591133 3.756748 2.145714 10 C 2.864201 3.105861 3.373545 4.125677 2.565983 11 H 2.278292 2.776011 2.932363 3.811700 2.815577 12 C 4.295906 4.517746 4.581100 5.570953 3.914541 13 H 5.005277 5.098279 5.239758 6.098272 4.196943 14 H 4.582691 4.692247 4.497464 5.773644 4.238493 15 H 4.710396 5.144727 5.255997 6.184960 4.707855 16 O 3.363362 2.437335 2.821750 2.602409 1.424667 17 O 3.864654 2.825521 2.638422 3.057024 2.319791 18 H 4.638973 3.654740 3.474072 3.964965 2.861910 19 O 3.159186 3.577318 4.206295 4.391794 2.908459 20 O 3.584319 4.299215 4.911400 5.073092 3.985784 6 7 8 9 10 6 H 0.000000 7 C 2.150671 0.000000 8 H 2.458141 1.092578 0.000000 9 H 3.045212 1.091257 1.761190 0.000000 10 C 2.843421 1.515478 2.138278 2.115572 0.000000 11 H 3.191094 2.166961 3.057708 2.501249 1.089763 12 C 4.229416 2.532880 2.743409 2.746509 1.513452 13 H 4.401838 2.762853 2.522446 3.070780 2.154976 14 H 4.786210 2.812680 3.134673 2.581688 2.141857 15 H 4.897059 3.468156 3.724532 3.747263 2.148422 16 O 1.950302 2.426467 2.602713 2.716354 3.797693 17 O 3.200852 2.866365 3.174754 2.569251 4.286442 18 H 3.659264 3.051529 3.060001 2.692352 4.542409 19 O 2.602574 2.380613 2.636711 3.321938 1.461471 20 O 3.641984 3.542349 3.904174 4.362941 2.292149 11 12 13 14 15 11 H 0.000000 12 C 2.151108 0.000000 13 H 3.058705 1.090111 0.000000 14 H 2.492948 1.089645 1.769953 0.000000 15 H 2.474022 1.088202 1.774029 1.768023 0.000000 16 O 4.154603 4.955675 5.042010 5.157621 5.870235 17 O 4.513518 5.245635 5.412030 5.145433 6.229211 18 H 4.947133 5.291606 5.286633 5.155913 6.338153 19 O 2.045414 2.424904 2.703228 3.370402 2.660944 20 O 2.404030 2.926023 3.383293 3.873069 2.651259 16 17 18 19 20 16 O 0.000000 17 O 1.430079 0.000000 18 H 1.867778 0.961429 0.000000 19 O 4.154322 5.035985 5.310294 0.000000 20 O 5.319152 6.169346 6.519495 1.299909 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.323085 -1.786280 1.319465 2 6 0 1.254712 -1.295445 1.039274 3 1 0 1.564659 -0.641970 1.853935 4 1 0 2.012954 -2.064349 0.903164 5 6 0 1.078952 -0.515561 -0.251999 6 1 0 0.700797 -1.182649 -1.029062 7 6 0 0.155297 0.695121 -0.133632 8 1 0 0.118258 1.204428 -1.099532 9 1 0 0.578906 1.393749 0.589773 10 6 0 -1.257755 0.380514 0.314678 11 1 0 -1.266101 -0.154711 1.263913 12 6 0 -2.152524 1.598905 0.388499 13 1 0 -2.170559 2.121714 -0.567894 14 1 0 -1.779269 2.282223 1.150786 15 1 0 -3.166808 1.306264 0.652643 16 8 0 2.331585 -0.134851 -0.813822 17 8 0 3.010874 0.715355 0.113993 18 1 0 3.079638 1.525557 -0.399028 19 8 0 -1.799046 -0.553913 -0.670080 20 8 0 -2.851870 -1.174739 -0.227476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9515329 0.8330167 0.7411280 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37541 -19.32481 -19.31671 -19.31443 -10.36364 Alpha occ. eigenvalues -- -10.35085 -10.30240 -10.29454 -10.28062 -1.31098 Alpha occ. eigenvalues -- -1.23928 -1.02780 -0.99779 -0.88998 -0.85626 Alpha occ. eigenvalues -- -0.80505 -0.72617 -0.69277 -0.63196 -0.61897 Alpha occ. eigenvalues -- -0.61015 -0.59100 -0.57791 -0.55825 -0.52410 Alpha occ. eigenvalues -- -0.51580 -0.50593 -0.49479 -0.48520 -0.47739 Alpha occ. eigenvalues -- -0.45248 -0.44333 -0.43135 -0.39952 -0.37044 Alpha occ. eigenvalues -- -0.36755 -0.35495 Alpha virt. eigenvalues -- 0.02515 0.03554 0.03701 0.04185 0.05381 Alpha virt. eigenvalues -- 0.05572 0.05731 0.06205 0.06771 0.07819 Alpha virt. eigenvalues -- 0.08341 0.09521 0.10331 0.10980 0.11247 Alpha virt. eigenvalues -- 0.11350 0.12049 0.12256 0.12809 0.13008 Alpha virt. eigenvalues -- 0.13567 0.13821 0.14221 0.14649 0.15016 Alpha virt. eigenvalues -- 0.15308 0.15800 0.16329 0.16743 0.17897 Alpha virt. eigenvalues -- 0.18167 0.18661 0.19672 0.19966 0.20053 Alpha virt. eigenvalues -- 0.20464 0.21409 0.22068 0.22419 0.23289 Alpha virt. eigenvalues -- 0.23847 0.23927 0.24520 0.25375 0.25472 Alpha virt. eigenvalues -- 0.25803 0.26531 0.27155 0.27452 0.28082 Alpha virt. eigenvalues -- 0.28135 0.28913 0.29254 0.29551 0.30112 Alpha virt. eigenvalues -- 0.30292 0.31075 0.31821 0.32223 0.32720 Alpha virt. eigenvalues -- 0.33374 0.33667 0.34495 0.34743 0.35502 Alpha virt. eigenvalues -- 0.36049 0.36479 0.36569 0.37311 0.37857 Alpha virt. eigenvalues -- 0.38217 0.38787 0.39029 0.39653 0.40270 Alpha virt. eigenvalues -- 0.40494 0.41124 0.41406 0.42121 0.42789 Alpha virt. eigenvalues -- 0.43221 0.43624 0.43831 0.44441 0.44654 Alpha virt. eigenvalues -- 0.44967 0.45691 0.45883 0.46173 0.46749 Alpha virt. eigenvalues -- 0.46822 0.47609 0.47885 0.49150 0.49377 Alpha virt. eigenvalues -- 0.50037 0.50937 0.51650 0.52069 0.53270 Alpha virt. eigenvalues -- 0.53548 0.53838 0.54188 0.54601 0.55661 Alpha virt. eigenvalues -- 0.56310 0.56701 0.57245 0.58278 0.58927 Alpha virt. eigenvalues -- 0.59332 0.60089 0.60299 0.60971 0.61244 Alpha virt. eigenvalues -- 0.61823 0.63364 0.63424 0.64309 0.65479 Alpha virt. eigenvalues -- 0.66549 0.66933 0.67860 0.68122 0.69101 Alpha virt. eigenvalues -- 0.69274 0.70649 0.71356 0.71841 0.73251 Alpha virt. eigenvalues -- 0.74094 0.74639 0.75144 0.75793 0.76293 Alpha virt. eigenvalues -- 0.76759 0.77507 0.78674 0.78838 0.79974 Alpha virt. eigenvalues -- 0.80315 0.80591 0.80818 0.82404 0.82869 Alpha virt. eigenvalues -- 0.83671 0.84111 0.84230 0.85316 0.85597 Alpha virt. eigenvalues -- 0.86722 0.86869 0.87694 0.87901 0.88901 Alpha virt. eigenvalues -- 0.89115 0.89484 0.89824 0.90520 0.92133 Alpha virt. eigenvalues -- 0.92638 0.92817 0.93574 0.94076 0.94207 Alpha virt. eigenvalues -- 0.95475 0.96019 0.97295 0.97867 0.98322 Alpha virt. eigenvalues -- 0.98820 0.99582 0.99932 1.00653 1.01437 Alpha virt. eigenvalues -- 1.02089 1.02360 1.02861 1.03650 1.04490 Alpha virt. eigenvalues -- 1.04995 1.05514 1.06727 1.07078 1.07398 Alpha virt. eigenvalues -- 1.08305 1.09021 1.09546 1.09788 1.11113 Alpha virt. eigenvalues -- 1.11558 1.12622 1.12795 1.13151 1.14443 Alpha virt. eigenvalues -- 1.15207 1.15999 1.16351 1.16925 1.17112 Alpha virt. eigenvalues -- 1.18531 1.19236 1.20223 1.21335 1.21892 Alpha virt. eigenvalues -- 1.22665 1.23871 1.24459 1.25004 1.26024 Alpha virt. eigenvalues -- 1.26324 1.27081 1.28659 1.29402 1.30394 Alpha virt. eigenvalues -- 1.30428 1.31621 1.31846 1.32881 1.33470 Alpha virt. eigenvalues -- 1.34825 1.35271 1.36062 1.37441 1.37920 Alpha virt. eigenvalues -- 1.38983 1.39456 1.40276 1.40561 1.41872 Alpha virt. eigenvalues -- 1.42326 1.43085 1.43233 1.44671 1.45443 Alpha virt. eigenvalues -- 1.46327 1.47227 1.48310 1.48942 1.50250 Alpha virt. eigenvalues -- 1.50652 1.51557 1.52513 1.52948 1.54048 Alpha virt. eigenvalues -- 1.54946 1.55533 1.56068 1.56434 1.57721 Alpha virt. eigenvalues -- 1.58688 1.59254 1.60380 1.60528 1.61736 Alpha virt. eigenvalues -- 1.62487 1.63040 1.63556 1.64250 1.64493 Alpha virt. eigenvalues -- 1.66371 1.67130 1.67984 1.68113 1.68737 Alpha virt. eigenvalues -- 1.69337 1.70295 1.71362 1.72433 1.73054 Alpha virt. eigenvalues -- 1.73453 1.74685 1.74908 1.76262 1.76868 Alpha virt. eigenvalues -- 1.77437 1.78304 1.78879 1.79536 1.80543 Alpha virt. eigenvalues -- 1.81410 1.82633 1.82981 1.84473 1.85464 Alpha virt. eigenvalues -- 1.85865 1.86447 1.87711 1.89392 1.89971 Alpha virt. eigenvalues -- 1.90513 1.91796 1.92649 1.94219 1.95877 Alpha virt. eigenvalues -- 1.95998 1.97175 1.97744 1.99227 1.99609 Alpha virt. eigenvalues -- 2.00706 2.01568 2.02367 2.03945 2.04111 Alpha virt. eigenvalues -- 2.05544 2.07316 2.08662 2.09050 2.10205 Alpha virt. eigenvalues -- 2.11365 2.11738 2.13582 2.14160 2.14817 Alpha virt. eigenvalues -- 2.15543 2.16374 2.17727 2.18303 2.19003 Alpha virt. eigenvalues -- 2.19249 2.19716 2.21719 2.21895 2.23790 Alpha virt. eigenvalues -- 2.25802 2.26299 2.27071 2.28404 2.28836 Alpha virt. eigenvalues -- 2.29930 2.33032 2.34296 2.35343 2.35782 Alpha virt. eigenvalues -- 2.37257 2.38449 2.38863 2.39936 2.41749 Alpha virt. eigenvalues -- 2.43387 2.44543 2.44896 2.46146 2.47835 Alpha virt. eigenvalues -- 2.48819 2.50343 2.52419 2.53590 2.54638 Alpha virt. eigenvalues -- 2.56001 2.58397 2.59181 2.60876 2.62821 Alpha virt. eigenvalues -- 2.64579 2.65907 2.69635 2.69885 2.71200 Alpha virt. eigenvalues -- 2.74070 2.76223 2.76872 2.78459 2.78958 Alpha virt. eigenvalues -- 2.81723 2.84030 2.85403 2.87377 2.89184 Alpha virt. eigenvalues -- 2.90360 2.92825 2.94456 2.96720 2.99772 Alpha virt. eigenvalues -- 3.00344 3.01392 3.04785 3.06122 3.08246 Alpha virt. eigenvalues -- 3.12612 3.14498 3.15915 3.18794 3.20278 Alpha virt. eigenvalues -- 3.21633 3.22919 3.24347 3.25288 3.27521 Alpha virt. eigenvalues -- 3.29253 3.30386 3.32069 3.33830 3.34946 Alpha virt. eigenvalues -- 3.36348 3.37475 3.39947 3.40481 3.42554 Alpha virt. eigenvalues -- 3.44807 3.46170 3.46498 3.47321 3.48735 Alpha virt. eigenvalues -- 3.49380 3.50123 3.51843 3.52932 3.54895 Alpha virt. eigenvalues -- 3.56110 3.56660 3.58508 3.59558 3.61105 Alpha virt. eigenvalues -- 3.61523 3.63428 3.64852 3.66631 3.68039 Alpha virt. eigenvalues -- 3.68218 3.69455 3.70255 3.72798 3.73265 Alpha virt. eigenvalues -- 3.75383 3.76708 3.77202 3.79090 3.79398 Alpha virt. eigenvalues -- 3.81708 3.83732 3.84462 3.84920 3.87050 Alpha virt. eigenvalues -- 3.88744 3.89174 3.90368 3.92807 3.93415 Alpha virt. eigenvalues -- 3.94932 3.96233 3.98042 3.99062 4.01233 Alpha virt. eigenvalues -- 4.01767 4.03212 4.05133 4.05703 4.06980 Alpha virt. eigenvalues -- 4.07459 4.08552 4.09371 4.11595 4.11912 Alpha virt. eigenvalues -- 4.14095 4.14380 4.15786 4.16777 4.18761 Alpha virt. eigenvalues -- 4.19695 4.21235 4.22701 4.24997 4.27672 Alpha virt. eigenvalues -- 4.29775 4.30926 4.32057 4.33141 4.34826 Alpha virt. eigenvalues -- 4.35407 4.38270 4.40467 4.42268 4.43659 Alpha virt. eigenvalues -- 4.44970 4.45998 4.46895 4.49189 4.50917 Alpha virt. eigenvalues -- 4.51680 4.53081 4.54047 4.55256 4.57197 Alpha virt. eigenvalues -- 4.57860 4.59376 4.60015 4.62222 4.62944 Alpha virt. eigenvalues -- 4.64166 4.65133 4.67227 4.68009 4.70281 Alpha virt. eigenvalues -- 4.72253 4.73964 4.76294 4.77006 4.79008 Alpha virt. eigenvalues -- 4.81595 4.82853 4.87058 4.87469 4.89608 Alpha virt. eigenvalues -- 4.91072 4.92442 4.94389 4.95560 4.98071 Alpha virt. eigenvalues -- 4.98178 5.00490 5.00816 5.02983 5.05838 Alpha virt. eigenvalues -- 5.06142 5.08868 5.09434 5.12818 5.13151 Alpha virt. eigenvalues -- 5.14825 5.17517 5.17767 5.18765 5.20302 Alpha virt. eigenvalues -- 5.20459 5.20934 5.25037 5.25656 5.27405 Alpha virt. eigenvalues -- 5.28078 5.31307 5.32118 5.33521 5.34846 Alpha virt. eigenvalues -- 5.37428 5.40054 5.44399 5.45662 5.46152 Alpha virt. eigenvalues -- 5.51398 5.52237 5.55772 5.57230 5.59975 Alpha virt. eigenvalues -- 5.61400 5.63907 5.67424 5.68661 5.72077 Alpha virt. eigenvalues -- 5.76156 5.78829 5.84523 5.86475 5.88905 Alpha virt. eigenvalues -- 5.90251 5.90776 5.92108 5.95293 5.96312 Alpha virt. eigenvalues -- 6.00428 6.02638 6.05320 6.08678 6.10105 Alpha virt. eigenvalues -- 6.19365 6.20145 6.22800 6.23390 6.26728 Alpha virt. eigenvalues -- 6.29189 6.30538 6.37303 6.40106 6.41687 Alpha virt. eigenvalues -- 6.42147 6.44725 6.49359 6.50757 6.53987 Alpha virt. eigenvalues -- 6.56176 6.58243 6.62195 6.62833 6.65141 Alpha virt. eigenvalues -- 6.65748 6.68076 6.70594 6.71215 6.74849 Alpha virt. eigenvalues -- 6.78402 6.80247 6.81706 6.87212 6.91055 Alpha virt. eigenvalues -- 6.93024 6.95479 6.97658 6.99676 7.01349 Alpha virt. eigenvalues -- 7.03071 7.10293 7.12426 7.16495 7.18871 Alpha virt. eigenvalues -- 7.20293 7.23620 7.26243 7.29890 7.36144 Alpha virt. eigenvalues -- 7.40554 7.47165 7.50719 7.57315 7.74216 Alpha virt. eigenvalues -- 7.80840 7.83937 7.96626 8.19228 8.33033 Alpha virt. eigenvalues -- 8.37667 13.43305 15.11719 15.14475 15.51542 Alpha virt. eigenvalues -- 17.36474 17.57916 17.61912 18.19732 19.26796 Beta occ. eigenvalues -- -19.36653 -19.31671 -19.31443 -19.30798 -10.36398 Beta occ. eigenvalues -- -10.35084 -10.30238 -10.29428 -10.28062 -1.28254 Beta occ. eigenvalues -- -1.23927 -1.02730 -0.97411 -0.87693 -0.85080 Beta occ. eigenvalues -- -0.80445 -0.72216 -0.68916 -0.62224 -0.61265 Beta occ. eigenvalues -- -0.59681 -0.58668 -0.55455 -0.53975 -0.52060 Beta occ. eigenvalues -- -0.51032 -0.50470 -0.48634 -0.48457 -0.45870 Beta occ. eigenvalues -- -0.45130 -0.43830 -0.42702 -0.39940 -0.35548 Beta occ. eigenvalues -- -0.35082 Beta virt. eigenvalues -- -0.03438 0.02529 0.03604 0.03733 0.04198 Beta virt. eigenvalues -- 0.05418 0.05568 0.05792 0.06272 0.06786 Beta virt. eigenvalues -- 0.07870 0.08384 0.09544 0.10369 0.11015 Beta virt. eigenvalues -- 0.11325 0.11379 0.12105 0.12267 0.12846 Beta virt. eigenvalues -- 0.13044 0.13705 0.13905 0.14246 0.14730 Beta virt. eigenvalues -- 0.15042 0.15426 0.15828 0.16355 0.16817 Beta virt. eigenvalues -- 0.17948 0.18248 0.18708 0.19717 0.20060 Beta virt. eigenvalues -- 0.20178 0.20738 0.21541 0.22319 0.22460 Beta virt. eigenvalues -- 0.23448 0.23919 0.24380 0.24650 0.25394 Beta virt. eigenvalues -- 0.25523 0.25882 0.26658 0.27292 0.27510 Beta virt. eigenvalues -- 0.28127 0.28319 0.28957 0.29315 0.29707 Beta virt. eigenvalues -- 0.30136 0.30522 0.31102 0.31889 0.32286 Beta virt. eigenvalues -- 0.32798 0.33391 0.33672 0.34518 0.34753 Beta virt. eigenvalues -- 0.35534 0.36068 0.36480 0.36653 0.37376 Beta virt. eigenvalues -- 0.37876 0.38338 0.38813 0.39106 0.39685 Beta virt. eigenvalues -- 0.40309 0.40548 0.41152 0.41465 0.42177 Beta virt. eigenvalues -- 0.42808 0.43244 0.43639 0.43839 0.44479 Beta virt. eigenvalues -- 0.44764 0.44981 0.45707 0.45907 0.46195 Beta virt. eigenvalues -- 0.46808 0.46885 0.47633 0.47910 0.49166 Beta virt. eigenvalues -- 0.49436 0.50073 0.50987 0.51672 0.52086 Beta virt. eigenvalues -- 0.53301 0.53602 0.53859 0.54218 0.54632 Beta virt. eigenvalues -- 0.55682 0.56335 0.56711 0.57283 0.58347 Beta virt. eigenvalues -- 0.58952 0.59347 0.60113 0.60384 0.60974 Beta virt. eigenvalues -- 0.61304 0.61882 0.63393 0.63495 0.64366 Beta virt. eigenvalues -- 0.65545 0.66647 0.67064 0.67898 0.68213 Beta virt. eigenvalues -- 0.69116 0.69306 0.70713 0.71387 0.71865 Beta virt. eigenvalues -- 0.73285 0.74125 0.74707 0.75178 0.75986 Beta virt. eigenvalues -- 0.76343 0.77093 0.77568 0.78763 0.79006 Beta virt. eigenvalues -- 0.79996 0.80546 0.80749 0.80898 0.82563 Beta virt. eigenvalues -- 0.82944 0.83726 0.84206 0.84362 0.85353 Beta virt. eigenvalues -- 0.85703 0.86813 0.86904 0.87868 0.88089 Beta virt. eigenvalues -- 0.88946 0.89169 0.89522 0.89851 0.90612 Beta virt. eigenvalues -- 0.92193 0.92708 0.92890 0.93636 0.94188 Beta virt. eigenvalues -- 0.94262 0.95546 0.96095 0.97389 0.97969 Beta virt. eigenvalues -- 0.98445 0.98947 0.99604 1.00006 1.00715 Beta virt. eigenvalues -- 1.01526 1.02145 1.02420 1.02931 1.03690 Beta virt. eigenvalues -- 1.04525 1.05111 1.05630 1.06764 1.07222 Beta virt. eigenvalues -- 1.07430 1.08392 1.09070 1.09602 1.09857 Beta virt. eigenvalues -- 1.11153 1.11563 1.12628 1.12867 1.13167 Beta virt. eigenvalues -- 1.14461 1.15244 1.16070 1.16412 1.16971 Beta virt. eigenvalues -- 1.17224 1.18565 1.19298 1.20228 1.21392 Beta virt. eigenvalues -- 1.21932 1.22696 1.23914 1.24544 1.25049 Beta virt. eigenvalues -- 1.26086 1.26364 1.27116 1.28684 1.29480 Beta virt. eigenvalues -- 1.30477 1.30617 1.31664 1.31903 1.32994 Beta virt. eigenvalues -- 1.33521 1.34862 1.35372 1.36119 1.37510 Beta virt. eigenvalues -- 1.38028 1.39070 1.39510 1.40356 1.40657 Beta virt. eigenvalues -- 1.41960 1.42346 1.43240 1.43554 1.44870 Beta virt. eigenvalues -- 1.45514 1.46382 1.47320 1.48394 1.49008 Beta virt. eigenvalues -- 1.50382 1.50799 1.51603 1.52612 1.53065 Beta virt. eigenvalues -- 1.54092 1.54985 1.55587 1.56162 1.56523 Beta virt. eigenvalues -- 1.57830 1.58814 1.59319 1.60443 1.60602 Beta virt. eigenvalues -- 1.61756 1.62527 1.63084 1.63616 1.64267 Beta virt. eigenvalues -- 1.64538 1.66455 1.67170 1.68053 1.68142 Beta virt. eigenvalues -- 1.68772 1.69439 1.70327 1.71422 1.72547 Beta virt. eigenvalues -- 1.73194 1.73574 1.74726 1.74962 1.76344 Beta virt. eigenvalues -- 1.76934 1.77476 1.78387 1.78911 1.79609 Beta virt. eigenvalues -- 1.80645 1.81506 1.82710 1.83068 1.84544 Beta virt. eigenvalues -- 1.85525 1.85991 1.86494 1.87760 1.89510 Beta virt. eigenvalues -- 1.90102 1.90569 1.91920 1.92671 1.94401 Beta virt. eigenvalues -- 1.95918 1.96124 1.97239 1.97982 1.99387 Beta virt. eigenvalues -- 1.99763 2.00778 2.01691 2.02437 2.04051 Beta virt. eigenvalues -- 2.04592 2.05797 2.07532 2.08816 2.09212 Beta virt. eigenvalues -- 2.10377 2.11683 2.12267 2.13746 2.14886 Beta virt. eigenvalues -- 2.14915 2.16114 2.17015 2.17986 2.18376 Beta virt. eigenvalues -- 2.19399 2.19525 2.19917 2.21971 2.22549 Beta virt. eigenvalues -- 2.23958 2.26027 2.26509 2.27511 2.28520 Beta virt. eigenvalues -- 2.29013 2.30991 2.33331 2.34431 2.35486 Beta virt. eigenvalues -- 2.35952 2.37550 2.38732 2.39110 2.40165 Beta virt. eigenvalues -- 2.42233 2.43736 2.44883 2.45131 2.46449 Beta virt. eigenvalues -- 2.48133 2.49216 2.50552 2.52601 2.53656 Beta virt. eigenvalues -- 2.54795 2.56269 2.58823 2.59257 2.61048 Beta virt. eigenvalues -- 2.62912 2.64691 2.66223 2.69884 2.70424 Beta virt. eigenvalues -- 2.71326 2.74269 2.76384 2.77237 2.78618 Beta virt. eigenvalues -- 2.79122 2.81811 2.84204 2.85879 2.87556 Beta virt. eigenvalues -- 2.89331 2.90700 2.93013 2.94562 2.96954 Beta virt. eigenvalues -- 3.00083 3.00570 3.01496 3.05190 3.06247 Beta virt. eigenvalues -- 3.08515 3.12822 3.14587 3.15991 3.18843 Beta virt. eigenvalues -- 3.20627 3.21709 3.23127 3.25112 3.25477 Beta virt. eigenvalues -- 3.27618 3.29406 3.30519 3.32204 3.33886 Beta virt. eigenvalues -- 3.35119 3.36392 3.37727 3.40287 3.40724 Beta virt. eigenvalues -- 3.42777 3.45125 3.46282 3.46574 3.47429 Beta virt. eigenvalues -- 3.48872 3.49438 3.50190 3.51916 3.52989 Beta virt. eigenvalues -- 3.54927 3.56177 3.56730 3.58609 3.59658 Beta virt. eigenvalues -- 3.61251 3.61613 3.63528 3.64907 3.66670 Beta virt. eigenvalues -- 3.68082 3.68314 3.69511 3.70310 3.72865 Beta virt. eigenvalues -- 3.73306 3.75419 3.76725 3.77234 3.79116 Beta virt. eigenvalues -- 3.79458 3.81733 3.83822 3.84513 3.84951 Beta virt. eigenvalues -- 3.87129 3.88788 3.89254 3.90417 3.92908 Beta virt. eigenvalues -- 3.93469 3.94962 3.96335 3.98136 3.99096 Beta virt. eigenvalues -- 4.01268 4.01865 4.03289 4.05202 4.05786 Beta virt. eigenvalues -- 4.07072 4.07632 4.08582 4.09425 4.11660 Beta virt. eigenvalues -- 4.11974 4.14142 4.14413 4.15853 4.16857 Beta virt. eigenvalues -- 4.18832 4.19849 4.21322 4.22797 4.25113 Beta virt. eigenvalues -- 4.27919 4.29898 4.31186 4.32433 4.33265 Beta virt. eigenvalues -- 4.34845 4.35494 4.39356 4.40510 4.42624 Beta virt. eigenvalues -- 4.43965 4.45254 4.46195 4.46943 4.49462 Beta virt. eigenvalues -- 4.51195 4.52217 4.53251 4.54407 4.56514 Beta virt. eigenvalues -- 4.57239 4.58087 4.59415 4.60164 4.62444 Beta virt. eigenvalues -- 4.63291 4.64250 4.65523 4.67239 4.68447 Beta virt. eigenvalues -- 4.70368 4.72364 4.74497 4.76346 4.77257 Beta virt. eigenvalues -- 4.79249 4.81721 4.83254 4.87199 4.87601 Beta virt. eigenvalues -- 4.89711 4.91167 4.92736 4.94445 4.95705 Beta virt. eigenvalues -- 4.98195 4.98285 5.00598 5.00906 5.03204 Beta virt. eigenvalues -- 5.05910 5.06182 5.08904 5.09507 5.12865 Beta virt. eigenvalues -- 5.13256 5.14905 5.17558 5.17842 5.18822 Beta virt. eigenvalues -- 5.20323 5.20507 5.21097 5.25076 5.25727 Beta virt. eigenvalues -- 5.27448 5.28125 5.31361 5.32216 5.33575 Beta virt. eigenvalues -- 5.34940 5.37483 5.40111 5.44444 5.45703 Beta virt. eigenvalues -- 5.46214 5.51433 5.52264 5.55851 5.57295 Beta virt. eigenvalues -- 5.60086 5.61476 5.63930 5.67492 5.68688 Beta virt. eigenvalues -- 5.72215 5.76744 5.79055 5.84690 5.86668 Beta virt. eigenvalues -- 5.89368 5.90543 5.91183 5.92329 5.95471 Beta virt. eigenvalues -- 5.97458 6.00533 6.03421 6.06075 6.09256 Beta virt. eigenvalues -- 6.10282 6.19927 6.23057 6.23957 6.25240 Beta virt. eigenvalues -- 6.28728 6.30383 6.31452 6.37749 6.40467 Beta virt. eigenvalues -- 6.41781 6.43270 6.46123 6.49583 6.52156 Beta virt. eigenvalues -- 6.55142 6.56865 6.58512 6.62977 6.64144 Beta virt. eigenvalues -- 6.65494 6.66720 6.68902 6.70803 6.72720 Beta virt. eigenvalues -- 6.75170 6.81704 6.83653 6.85805 6.87226 Beta virt. eigenvalues -- 6.91371 6.94356 6.95741 6.99099 7.01310 Beta virt. eigenvalues -- 7.02852 7.05066 7.10910 7.12470 7.17857 Beta virt. eigenvalues -- 7.21303 7.22205 7.23783 7.27177 7.32497 Beta virt. eigenvalues -- 7.36386 7.41836 7.50089 7.50853 7.57327 Beta virt. eigenvalues -- 7.74266 7.81697 7.84062 7.97888 8.19231 Beta virt. eigenvalues -- 8.33960 8.37772 13.46219 15.11844 15.15715 Beta virt. eigenvalues -- 15.51568 17.36478 17.57923 17.61909 18.19747 Beta virt. eigenvalues -- 19.26798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.460056 0.267134 -0.053582 -0.039182 0.047415 -0.017233 2 C 0.267134 6.137561 0.390854 0.509390 -0.176268 -0.105550 3 H -0.053582 0.390854 0.405499 0.013163 -0.042694 0.011586 4 H -0.039182 0.509390 0.013163 0.426912 -0.069608 -0.029787 5 C 0.047415 -0.176268 -0.042694 -0.069608 6.014208 0.217637 6 H -0.017233 -0.105550 0.011586 -0.029787 0.217637 0.677947 7 C -0.034105 0.133223 0.021043 0.017225 -0.097333 -0.005056 8 H 0.004635 0.023250 -0.002367 0.004278 -0.111227 -0.070076 9 H 0.013147 -0.088671 -0.032877 -0.009559 -0.028777 0.017379 10 C 0.010652 -0.078196 -0.019331 -0.003821 0.077500 -0.038980 11 H -0.003713 0.001127 0.004312 0.001383 -0.008218 -0.018429 12 C -0.003478 0.003823 0.004265 -0.001591 0.002198 0.017113 13 H -0.000528 -0.000088 0.000083 -0.000171 0.011378 0.003076 14 H -0.000492 0.002737 0.001196 0.000048 0.001139 0.000171 15 H -0.000299 -0.000221 0.000301 -0.000068 -0.000270 0.001009 16 O -0.002925 0.038508 0.006461 0.006321 -0.346638 -0.036617 17 O 0.010592 -0.020963 -0.000792 -0.006311 -0.058706 -0.012618 18 H -0.000557 0.015577 0.002166 0.001764 0.012546 0.003217 19 O 0.008374 0.008234 -0.001608 0.000355 -0.011165 -0.034509 20 O 0.001230 -0.001255 0.000214 0.000316 -0.004625 0.005145 7 8 9 10 11 12 1 H -0.034105 0.004635 0.013147 0.010652 -0.003713 -0.003478 2 C 0.133223 0.023250 -0.088671 -0.078196 0.001127 0.003823 3 H 0.021043 -0.002367 -0.032877 -0.019331 0.004312 0.004265 4 H 0.017225 0.004278 -0.009559 -0.003821 0.001383 -0.001591 5 C -0.097333 -0.111227 -0.028777 0.077500 -0.008218 0.002198 6 H -0.005056 -0.070076 0.017379 -0.038980 -0.018429 0.017113 7 C 5.818015 0.432015 0.246512 -0.143286 -0.055731 0.066249 8 H 0.432015 0.669089 -0.076258 -0.045319 0.036554 -0.072229 9 H 0.246512 -0.076258 0.676754 -0.015149 -0.029728 0.002551 10 C -0.143286 -0.045319 -0.015149 5.938696 0.381685 -0.357177 11 H -0.055731 0.036554 -0.029728 0.381685 0.569789 -0.132763 12 C 0.066249 -0.072229 0.002551 -0.357177 -0.132763 6.260755 13 H -0.012942 -0.032529 -0.000516 -0.049358 -0.010034 0.407424 14 H 0.006529 0.004187 -0.022192 0.026596 0.011352 0.374521 15 H -0.008344 -0.007361 0.003224 -0.063576 -0.037220 0.480629 16 O 0.063828 0.027522 0.030356 0.013125 0.002327 -0.006710 17 O 0.007299 0.001662 -0.034336 -0.003954 -0.000514 0.005734 18 H 0.005267 -0.004911 -0.007475 -0.010138 -0.001168 0.002000 19 O 0.045712 0.000303 -0.002591 -0.062015 -0.047757 0.057680 20 O -0.019403 -0.003032 -0.001779 -0.132545 0.055040 0.032750 13 14 15 16 17 18 1 H -0.000528 -0.000492 -0.000299 -0.002925 0.010592 -0.000557 2 C -0.000088 0.002737 -0.000221 0.038508 -0.020963 0.015577 3 H 0.000083 0.001196 0.000301 0.006461 -0.000792 0.002166 4 H -0.000171 0.000048 -0.000068 0.006321 -0.006311 0.001764 5 C 0.011378 0.001139 -0.000270 -0.346638 -0.058706 0.012546 6 H 0.003076 0.000171 0.001009 -0.036617 -0.012618 0.003217 7 C -0.012942 0.006529 -0.008344 0.063828 0.007299 0.005267 8 H -0.032529 0.004187 -0.007361 0.027522 0.001662 -0.004911 9 H -0.000516 -0.022192 0.003224 0.030356 -0.034336 -0.007475 10 C -0.049358 0.026596 -0.063576 0.013125 -0.003954 -0.010138 11 H -0.010034 0.011352 -0.037220 0.002327 -0.000514 -0.001168 12 C 0.407424 0.374521 0.480629 -0.006710 0.005734 0.002000 13 H 0.417951 0.000767 -0.010866 -0.000940 0.000844 0.000187 14 H 0.000767 0.368162 -0.013800 -0.000497 0.000674 0.000180 15 H -0.010866 -0.013800 0.392237 -0.000726 0.000333 0.000115 16 O -0.000940 -0.000497 -0.000726 8.863124 -0.147194 0.009292 17 O 0.000844 0.000674 0.000333 -0.147194 8.389281 0.160784 18 H 0.000187 0.000180 0.000115 0.009292 0.160784 0.657652 19 O 0.021203 -0.003777 0.004580 0.008868 -0.001743 -0.000018 20 O 0.009418 -0.002817 -0.003593 -0.000484 0.000058 0.000018 19 20 1 H 0.008374 0.001230 2 C 0.008234 -0.001255 3 H -0.001608 0.000214 4 H 0.000355 0.000316 5 C -0.011165 -0.004625 6 H -0.034509 0.005145 7 C 0.045712 -0.019403 8 H 0.000303 -0.003032 9 H -0.002591 -0.001779 10 C -0.062015 -0.132545 11 H -0.047757 0.055040 12 C 0.057680 0.032750 13 H 0.021203 0.009418 14 H -0.003777 -0.002817 15 H 0.004580 -0.003593 16 O 0.008868 -0.000484 17 O -0.001743 0.000058 18 H -0.000018 0.000018 19 O 8.539534 -0.305110 20 O -0.305110 8.774571 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007989 0.005129 -0.004095 -0.000754 -0.001027 -0.004852 2 C 0.005129 0.002226 -0.003741 -0.001908 0.002157 -0.005928 3 H -0.004095 -0.003741 0.004033 0.000879 -0.000488 0.002591 4 H -0.000754 -0.001908 0.000879 -0.000245 0.000774 0.001212 5 C -0.001027 0.002157 -0.000488 0.000774 -0.000302 -0.002199 6 H -0.004852 -0.005928 0.002591 0.001212 -0.002199 0.026639 7 C 0.002035 0.002748 -0.000385 0.000136 -0.008410 -0.014060 8 H -0.000410 -0.004276 0.000413 -0.000366 0.008337 0.007095 9 H 0.000437 0.004530 -0.001353 0.000341 -0.001892 -0.004115 10 C -0.003265 -0.004206 0.002787 0.000551 -0.000338 0.003417 11 H -0.003673 -0.005005 0.000939 -0.000317 0.006460 0.004259 12 C 0.001115 0.004162 0.000023 0.000321 -0.004119 -0.003243 13 H 0.000003 0.000263 -0.000007 0.000031 -0.000637 -0.000085 14 H 0.000126 -0.000241 -0.000061 -0.000025 0.000179 -0.000102 15 H -0.000026 0.000546 0.000053 0.000046 -0.000495 -0.000046 16 O 0.001304 0.001508 -0.001329 -0.000432 0.001165 -0.005846 17 O -0.000305 -0.000264 0.000448 0.000106 -0.000253 0.000970 18 H 0.000034 0.000132 -0.000049 0.000007 -0.000005 -0.000176 19 O 0.003318 0.004320 -0.001065 -0.000468 -0.001168 -0.010879 20 O -0.002051 -0.003174 0.000420 -0.000051 0.001294 0.004563 7 8 9 10 11 12 1 H 0.002035 -0.000410 0.000437 -0.003265 -0.003673 0.001115 2 C 0.002748 -0.004276 0.004530 -0.004206 -0.005005 0.004162 3 H -0.000385 0.000413 -0.001353 0.002787 0.000939 0.000023 4 H 0.000136 -0.000366 0.000341 0.000551 -0.000317 0.000321 5 C -0.008410 0.008337 -0.001892 -0.000338 0.006460 -0.004119 6 H -0.014060 0.007095 -0.004115 0.003417 0.004259 -0.003243 7 C 0.041043 -0.007060 0.002181 -0.016956 -0.004298 -0.004994 8 H -0.007060 -0.019777 0.011400 -0.006732 -0.005915 0.016466 9 H 0.002181 0.011400 -0.011769 0.004613 0.006731 -0.013864 10 C -0.016956 -0.006732 0.004613 -0.052537 -0.006137 0.039784 11 H -0.004298 -0.005915 0.006731 -0.006137 -0.005318 0.016040 12 C -0.004994 0.016466 -0.013864 0.039784 0.016040 -0.010624 13 H 0.003002 0.002221 -0.000495 0.006408 0.002902 -0.012347 14 H 0.000203 -0.000989 0.001464 -0.010593 -0.001763 0.009115 15 H -0.002352 0.001509 -0.001682 0.013661 0.003349 -0.006704 16 O 0.002561 -0.003354 0.002981 -0.001842 -0.001019 0.000654 17 O 0.000177 0.000635 -0.001057 0.000437 0.000131 -0.000093 18 H 0.000020 0.000010 0.000012 -0.000128 0.000017 -0.000047 19 O 0.016246 -0.000915 0.002043 0.030600 -0.008673 -0.035208 20 O -0.000830 0.000237 -0.000183 -0.006134 0.004331 0.005379 13 14 15 16 17 18 1 H 0.000003 0.000126 -0.000026 0.001304 -0.000305 0.000034 2 C 0.000263 -0.000241 0.000546 0.001508 -0.000264 0.000132 3 H -0.000007 -0.000061 0.000053 -0.001329 0.000448 -0.000049 4 H 0.000031 -0.000025 0.000046 -0.000432 0.000106 0.000007 5 C -0.000637 0.000179 -0.000495 0.001165 -0.000253 -0.000005 6 H -0.000085 -0.000102 -0.000046 -0.005846 0.000970 -0.000176 7 C 0.003002 0.000203 -0.002352 0.002561 0.000177 0.000020 8 H 0.002221 -0.000989 0.001509 -0.003354 0.000635 0.000010 9 H -0.000495 0.001464 -0.001682 0.002981 -0.001057 0.000012 10 C 0.006408 -0.010593 0.013661 -0.001842 0.000437 -0.000128 11 H 0.002902 -0.001763 0.003349 -0.001019 0.000131 0.000017 12 C -0.012347 0.009115 -0.006704 0.000654 -0.000093 -0.000047 13 H 0.000580 0.001951 -0.002677 -0.000014 -0.000003 -0.000015 14 H 0.001951 -0.001111 0.001696 0.000031 -0.000006 0.000015 15 H -0.002677 0.001696 -0.005170 0.000020 0.000003 -0.000009 16 O -0.000014 0.000031 0.000020 0.003884 -0.001058 0.000216 17 O -0.000003 -0.000006 0.000003 -0.001058 0.000450 -0.000049 18 H -0.000015 0.000015 -0.000009 0.000216 -0.000049 0.000036 19 O 0.002380 0.001698 -0.010121 0.001134 -0.000153 0.000029 20 O -0.002912 -0.000040 0.004935 -0.000414 0.000048 0.000000 19 20 1 H 0.003318 -0.002051 2 C 0.004320 -0.003174 3 H -0.001065 0.000420 4 H -0.000468 -0.000051 5 C -0.001168 0.001294 6 H -0.010879 0.004563 7 C 0.016246 -0.000830 8 H -0.000915 0.000237 9 H 0.002043 -0.000183 10 C 0.030600 -0.006134 11 H -0.008673 0.004331 12 C -0.035208 0.005379 13 H 0.002380 -0.002912 14 H 0.001698 -0.000040 15 H -0.010121 0.004935 16 O 0.001134 -0.000414 17 O -0.000153 0.000048 18 H 0.000029 0.000000 19 O 0.453702 -0.160914 20 O -0.160914 0.864385 Mulliken charges and spin densities: 1 2 1 H 0.332858 0.001031 2 C -1.060206 -0.001021 3 H 0.292107 0.000013 4 H 0.178943 -0.000162 5 C 0.571508 -0.000967 6 H 0.414575 -0.000787 7 C -0.486718 0.011008 8 H 0.221814 -0.001471 9 H 0.359985 0.000320 10 C 0.574592 -0.006608 11 H 0.281706 0.003040 12 C -1.143744 0.001815 13 H 0.245641 0.000549 14 H 0.245317 0.001547 15 H 0.263916 -0.003464 16 O -0.527001 0.000150 17 O -0.290131 0.000163 18 H 0.153502 0.000049 19 O -0.224549 0.285907 20 O -0.404115 0.708888 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.256298 -0.000140 5 C 0.986082 -0.001754 7 C 0.095081 0.009857 10 C 0.856298 -0.003568 12 C -0.388869 0.000448 16 O -0.527001 0.000150 17 O -0.136630 0.000211 19 O -0.224549 0.285907 20 O -0.404115 0.708888 Electronic spatial extent (au): = 1564.3248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3923 Y= 2.7837 Z= 0.9809 Tot= 2.9774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0348 YY= -50.7022 ZZ= -54.9442 XY= -1.4670 XZ= -2.2248 YZ= -1.8854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1411 YY= 6.1915 ZZ= 1.9496 XY= -1.4670 XZ= -2.2248 YZ= -1.8854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3257 YYY= 4.3568 ZZZ= -4.3766 XYY= 16.0149 XXY= 25.5801 XXZ= 0.0469 XZZ= 0.1460 YZZ= 1.2166 YYZ= -2.9284 XYZ= -2.7825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1411.2629 YYYY= -385.6733 ZZZZ= -190.9315 XXXY= 29.5621 XXXZ= -21.2322 YYYX= 34.5095 YYYZ= -0.0486 ZZZX= 1.8114 ZZZY= 3.9587 XXYY= -260.7068 XXZZ= -259.0963 YYZZ= -93.9037 XXYZ= -18.5775 YYXZ= -8.3202 ZZXY= 7.5238 N-N= 4.940778343311D+02 E-N=-2.155014908429D+03 KE= 4.950174367212D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03825 0.01365 0.01276 2 C(13) 0.00013 0.14801 0.05281 0.04937 3 H(1) -0.00001 -0.04041 -0.01442 -0.01348 4 H(1) 0.00001 0.04097 0.01462 0.01367 5 C(13) 0.00026 0.28677 0.10233 0.09566 6 H(1) 0.00015 0.68502 0.24443 0.22850 7 C(13) 0.00031 0.35339 0.12610 0.11788 8 H(1) -0.00012 -0.53492 -0.19087 -0.17843 9 H(1) -0.00038 -1.68326 -0.60063 -0.56148 10 C(13) -0.01020 -11.46731 -4.09182 -3.82508 11 H(1) 0.00271 12.10418 4.31907 4.03752 12 C(13) 0.00585 6.58182 2.34856 2.19546 13 H(1) -0.00018 -0.82667 -0.29498 -0.27575 14 H(1) -0.00007 -0.30809 -0.10994 -0.10277 15 H(1) -0.00028 -1.23404 -0.44034 -0.41163 16 O(17) 0.00029 -0.17873 -0.06378 -0.05962 17 O(17) 0.00009 -0.05562 -0.01985 -0.01855 18 H(1) 0.00000 -0.00339 -0.00121 -0.00113 19 O(17) 0.04005 -24.27985 -8.66365 -8.09888 20 O(17) 0.03949 -23.94019 -8.54246 -7.98559 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003537 -0.002935 -0.000602 2 Atom 0.003517 -0.002234 -0.001282 3 Atom 0.001818 -0.001480 -0.000338 4 Atom 0.002108 -0.001088 -0.001020 5 Atom 0.006528 -0.003547 -0.002981 6 Atom 0.008976 -0.004545 -0.004431 7 Atom 0.005108 -0.000149 -0.004959 8 Atom 0.002941 0.000898 -0.003838 9 Atom 0.001725 0.000110 -0.001835 10 Atom -0.000383 0.003695 -0.003312 11 Atom -0.001479 -0.006044 0.007523 12 Atom 0.000185 0.011931 -0.012116 13 Atom -0.005134 0.009356 -0.004222 14 Atom -0.002312 0.003388 -0.001075 15 Atom -0.005052 0.009622 -0.004571 16 Atom 0.002559 -0.001196 -0.001363 17 Atom 0.001969 -0.000928 -0.001041 18 Atom 0.001010 -0.000321 -0.000688 19 Atom 0.008945 0.484169 -0.493114 20 Atom 0.041331 0.900007 -0.941338 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002114 0.004515 -0.001619 2 Atom -0.000663 0.002389 -0.000330 3 Atom 0.000246 0.001907 0.000115 4 Atom -0.000900 0.001038 -0.000316 5 Atom 0.001510 0.001180 0.000640 6 Atom -0.001612 -0.002685 0.000427 7 Atom 0.008011 0.000813 0.000353 8 Atom 0.005788 -0.001570 -0.001453 9 Atom 0.003241 0.001615 0.001161 10 Atom 0.009268 0.005150 0.011566 11 Atom 0.006401 0.010556 0.008977 12 Atom -0.013334 -0.005822 0.011095 13 Atom 0.000076 0.000219 -0.001284 14 Atom 0.001536 0.001206 0.004283 15 Atom -0.002683 -0.002646 0.007976 16 Atom 0.000673 -0.000457 -0.000370 17 Atom 0.001251 0.000842 0.000132 18 Atom 0.000761 0.000029 -0.000019 19 Atom -1.038545 0.544888 -0.610356 20 Atom -1.954005 0.935433 -1.144131 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.023 -0.722 -0.675 -0.1493 0.7801 0.6076 1 H(1) Bbb -0.0033 -1.783 -0.636 -0.595 -0.5657 -0.5714 0.5946 Bcc 0.0071 3.806 1.358 1.270 0.8109 -0.2549 0.5267 Baa -0.0023 -0.315 -0.112 -0.105 -0.1257 0.8325 0.5396 2 C(13) Bbb -0.0022 -0.300 -0.107 -0.100 -0.3747 -0.5435 0.7512 Bcc 0.0046 0.615 0.219 0.205 0.9186 -0.1077 0.3802 Baa -0.0015 -0.804 -0.287 -0.268 -0.2505 0.9141 0.3189 3 H(1) Bbb -0.0014 -0.768 -0.274 -0.256 -0.4400 -0.4009 0.8035 Bcc 0.0029 1.573 0.561 0.525 0.8623 0.0609 0.5026 Baa -0.0014 -0.732 -0.261 -0.244 -0.0441 0.6768 0.7349 4 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.3721 0.6938 -0.6166 Bcc 0.0027 1.421 0.507 0.474 0.9272 -0.2462 0.2824 Baa -0.0040 -0.538 -0.192 -0.180 -0.0746 0.8831 -0.4633 5 C(13) Bbb -0.0029 -0.389 -0.139 -0.130 -0.1810 0.4449 0.8771 Bcc 0.0069 0.927 0.331 0.309 0.9806 0.1493 0.1267 Baa -0.0050 -2.667 -0.951 -0.889 0.1286 -0.3978 0.9084 6 H(1) Bbb -0.0047 -2.502 -0.893 -0.835 0.1806 0.9101 0.3729 Bcc 0.0097 5.169 1.844 1.724 0.9751 -0.1161 -0.1889 Baa -0.0060 -0.804 -0.287 -0.268 -0.5838 0.7893 0.1903 7 C(13) Bbb -0.0050 -0.667 -0.238 -0.222 0.0685 -0.1857 0.9802 Bcc 0.0110 1.470 0.525 0.490 0.8090 0.5853 0.0543 Baa -0.0043 -2.270 -0.810 -0.757 -0.0844 0.3571 0.9302 8 H(1) Bbb -0.0039 -2.093 -0.747 -0.698 -0.6523 0.6860 -0.3225 Bcc 0.0082 4.363 1.557 1.455 0.7533 0.6340 -0.1751 Baa -0.0025 -1.334 -0.476 -0.445 -0.5896 0.4271 0.6856 9 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 -0.2812 0.6872 -0.6699 Bcc 0.0048 2.587 0.923 0.863 0.7572 0.5877 0.2850 Baa -0.0122 -1.632 -0.582 -0.544 0.1871 -0.6480 0.7383 10 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.8497 -0.2703 -0.4526 Bcc 0.0182 2.447 0.873 0.816 0.4929 0.7121 0.5001 Baa -0.0109 -5.810 -2.073 -1.938 -0.3388 0.9075 -0.2482 11 H(1) Bbb -0.0084 -4.483 -1.600 -1.495 0.7905 0.1316 -0.5982 Bcc 0.0193 10.293 3.673 3.433 0.5102 0.3989 0.7620 Baa -0.0165 -2.212 -0.789 -0.738 0.0555 -0.3404 0.9386 12 C(13) Bbb -0.0084 -1.122 -0.400 -0.374 0.8596 0.4946 0.1285 Bcc 0.0248 3.334 1.190 1.112 -0.5080 0.7997 0.3201 Baa -0.0052 -2.771 -0.989 -0.924 0.9667 -0.0275 -0.2544 13 H(1) Bbb -0.0043 -2.285 -0.815 -0.762 0.2558 0.0892 0.9626 Bcc 0.0095 5.056 1.804 1.687 0.0038 0.9956 -0.0932 Baa -0.0037 -1.989 -0.710 -0.663 -0.2224 -0.4672 0.8557 14 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 0.9505 -0.2992 0.0836 Bcc 0.0064 3.424 1.222 1.142 0.2170 0.8320 0.5106 Baa -0.0087 -4.648 -1.658 -1.550 0.3911 -0.3185 0.8635 15 H(1) Bbb -0.0052 -2.749 -0.981 -0.917 0.9017 0.3204 -0.2902 Bcc 0.0139 7.397 2.639 2.467 -0.1842 0.8922 0.4124 Baa -0.0017 0.120 0.043 0.040 -0.0191 0.6403 0.7679 16 O(17) Bbb -0.0011 0.078 0.028 0.026 -0.2170 0.7471 -0.6283 Bcc 0.0027 -0.198 -0.071 -0.066 0.9760 0.1787 -0.1247 Baa -0.0015 0.108 0.039 0.036 -0.3990 0.7572 0.5172 17 O(17) Bbb -0.0011 0.082 0.029 0.027 0.0028 -0.5630 0.8264 Bcc 0.0026 -0.190 -0.068 -0.063 0.9170 0.3312 0.2225 Baa -0.0007 -0.378 -0.135 -0.126 -0.2432 0.5182 0.8199 18 H(1) Bbb -0.0006 -0.345 -0.123 -0.115 -0.3343 0.7488 -0.5724 Bcc 0.0014 0.723 0.258 0.241 0.9105 0.4133 0.0089 Baa -0.8564 61.968 22.112 20.670 0.7324 0.2861 -0.6179 19 O(17) Bbb -0.7705 55.750 19.893 18.596 0.3454 0.6260 0.6992 Bcc 1.6269 -117.718 -42.005 -39.267 -0.5868 0.7255 -0.3597 Baa -1.5331 110.931 39.583 37.003 0.8089 0.5322 -0.2497 20 O(17) Bbb -1.4892 107.759 38.451 35.945 -0.0038 0.4294 0.9031 Bcc 3.0223 -218.690 -78.034 -72.947 -0.5879 0.7296 -0.3494 --------------------------------------------------------------------------------- 1\1\GINC-NODE130\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.3525625 379,-1.7617887608,1.3719275576\C,1.2801919878,-1.2768493291,1.06911887 4\H,1.599427542,-0.6045762139,1.8646737157\H,2.0374889915,-2.048126794 6,0.9414394031\C,1.0878444909,-0.5270105611,-0.2374957966\H,0.70088048 88,-1.2120780283,-0.9943160282\C,0.1644816607,0.6853980277,-0.13568540 92\H,0.1151028313,1.1723191603,-1.1125154336\H,0.596207804,1.400795609 4,0.5662123986\C,-1.2426557556,0.3801555813,0.3370368507\H,-1.23883719 71,-0.133093604,1.2983605395\C,-2.1376883535,1.599267311,0.393784886\H ,-2.1679618822,2.099919421,-0.5740853113\H,-1.7558211322,2.3002166121, 1.1355211985\H,-3.1483651977,1.3120396771,0.6770080599\O,2.3331188497, -0.1584118405,-0.8232455588\O,3.0228543585,0.7134138652,0.0763707445\H ,3.084511016,1.5116475672,-0.4559514308\O,-1.7950157809,-0.5770776098, -0.6192582799\O,-2.8417122598,-1.1883260902,-0.1496159797\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8647422\S2=0.754615\S2-1=0.\S2A=0.7500 14\RMSD=3.855e-09\RMSF=1.601e-05\Dipole=0.1579622,1.1038888,0.3587063\ Quadrupole=-6.0898115,4.535425,1.5543865,-1.1541858,-1.534187,-1.45995 86\PG=C01 [X(C5H11O4)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 2 days 3 hours 26 minutes 23.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:23:18 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r059.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3525625379,-1.7617887608,1.3719275576 C,0,1.2801919878,-1.2768493291,1.069118874 H,0,1.599427542,-0.6045762139,1.8646737157 H,0,2.0374889915,-2.0481267946,0.9414394031 C,0,1.0878444909,-0.5270105611,-0.2374957966 H,0,0.7008804888,-1.2120780283,-0.9943160282 C,0,0.1644816607,0.6853980277,-0.1356854092 H,0,0.1151028313,1.1723191603,-1.1125154336 H,0,0.596207804,1.4007956094,0.5662123986 C,0,-1.2426557556,0.3801555813,0.3370368507 H,0,-1.2388371971,-0.133093604,1.2983605395 C,0,-2.1376883535,1.599267311,0.393784886 H,0,-2.1679618822,2.099919421,-0.5740853113 H,0,-1.7558211322,2.3002166121,1.1355211985 H,0,-3.1483651977,1.3120396771,0.6770080599 O,0,2.3331188497,-0.1584118405,-0.8232455588 O,0,3.0228543585,0.7134138652,0.0763707445 H,0,3.084511016,1.5116475672,-0.4559514308 O,0,-1.7950157809,-0.5770776098,-0.6192582799 O,0,-2.8417122598,-1.1883260902,-0.1496159797 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5274 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4247 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5155 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4615 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4301 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9614 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2999 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7334 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.0321 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5481 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6068 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.144 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6981 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3594 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.2761 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.7629 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.2711 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.7867 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.5148 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7528 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.9102 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.9756 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5042 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.0676 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.3825 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.5168 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.4881 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.1853 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.3878 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.6681 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.185 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6758 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6606 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2672 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5828 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0572 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5486 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.703 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.8818 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0805 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -55.1577 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 67.6771 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -165.8814 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.0026 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.1678 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 73.2737 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.8764 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -173.2889 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -46.8474 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 178.2588 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 61.3824 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -59.1442 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -58.8585 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -175.7349 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 63.7385 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 51.1714 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -65.705 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 173.7684 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -61.4671 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -177.5334 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 66.9982 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 55.9626 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -178.6131 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -58.6642 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 178.3904 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -56.1852 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 63.7637 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -65.3991 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 60.0252 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 179.9741 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 55.6316 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.1391 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 176.3871 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -178.343 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 61.8863 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -57.5875 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.5978 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 177.6314 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.1576 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 162.8303 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 44.2715 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -74.4588 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -118.0899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.352563 -1.761789 1.371928 2 6 0 1.280192 -1.276849 1.069119 3 1 0 1.599428 -0.604576 1.864674 4 1 0 2.037489 -2.048127 0.941439 5 6 0 1.087844 -0.527011 -0.237496 6 1 0 0.700880 -1.212078 -0.994316 7 6 0 0.164482 0.685398 -0.135685 8 1 0 0.115103 1.172319 -1.112515 9 1 0 0.596208 1.400796 0.566212 10 6 0 -1.242656 0.380156 0.337037 11 1 0 -1.238837 -0.133094 1.298361 12 6 0 -2.137688 1.599267 0.393785 13 1 0 -2.167962 2.099919 -0.574085 14 1 0 -1.755821 2.300217 1.135521 15 1 0 -3.148365 1.312040 0.677008 16 8 0 2.333119 -0.158412 -0.823246 17 8 0 3.022854 0.713414 0.076371 18 1 0 3.084511 1.511648 -0.455951 19 8 0 -1.795016 -0.577078 -0.619258 20 8 0 -2.841712 -1.188326 -0.149616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089659 0.000000 3 H 1.771048 1.089390 0.000000 4 H 1.762466 1.088425 1.768643 0.000000 5 C 2.157675 1.518716 2.164913 2.146045 0.000000 6 H 2.454102 2.144192 3.057821 2.496527 1.091712 7 C 2.880450 2.558667 2.779306 3.484324 1.527383 8 H 3.851991 3.480716 3.771503 4.276163 2.144669 9 H 3.272687 2.809009 2.591133 3.756748 2.145714 10 C 2.864201 3.105861 3.373545 4.125677 2.565983 11 H 2.278292 2.776011 2.932363 3.811700 2.815577 12 C 4.295906 4.517746 4.581100 5.570953 3.914541 13 H 5.005277 5.098279 5.239758 6.098272 4.196943 14 H 4.582691 4.692247 4.497464 5.773644 4.238493 15 H 4.710396 5.144727 5.255997 6.184960 4.707855 16 O 3.363362 2.437335 2.821750 2.602409 1.424667 17 O 3.864654 2.825521 2.638422 3.057024 2.319791 18 H 4.638973 3.654740 3.474072 3.964965 2.861910 19 O 3.159186 3.577318 4.206295 4.391794 2.908459 20 O 3.584319 4.299215 4.911400 5.073092 3.985784 6 7 8 9 10 6 H 0.000000 7 C 2.150671 0.000000 8 H 2.458141 1.092578 0.000000 9 H 3.045212 1.091257 1.761190 0.000000 10 C 2.843421 1.515478 2.138278 2.115572 0.000000 11 H 3.191094 2.166961 3.057708 2.501249 1.089763 12 C 4.229416 2.532880 2.743409 2.746509 1.513452 13 H 4.401838 2.762853 2.522446 3.070780 2.154976 14 H 4.786210 2.812680 3.134673 2.581688 2.141857 15 H 4.897059 3.468156 3.724532 3.747263 2.148422 16 O 1.950302 2.426467 2.602713 2.716354 3.797693 17 O 3.200852 2.866365 3.174754 2.569251 4.286442 18 H 3.659264 3.051529 3.060001 2.692352 4.542409 19 O 2.602574 2.380613 2.636711 3.321938 1.461471 20 O 3.641984 3.542349 3.904174 4.362941 2.292149 11 12 13 14 15 11 H 0.000000 12 C 2.151108 0.000000 13 H 3.058705 1.090111 0.000000 14 H 2.492948 1.089645 1.769953 0.000000 15 H 2.474022 1.088202 1.774029 1.768023 0.000000 16 O 4.154603 4.955675 5.042010 5.157621 5.870235 17 O 4.513518 5.245635 5.412030 5.145433 6.229211 18 H 4.947133 5.291606 5.286633 5.155913 6.338153 19 O 2.045414 2.424904 2.703228 3.370402 2.660944 20 O 2.404030 2.926023 3.383293 3.873069 2.651259 16 17 18 19 20 16 O 0.000000 17 O 1.430079 0.000000 18 H 1.867778 0.961429 0.000000 19 O 4.154322 5.035985 5.310294 0.000000 20 O 5.319152 6.169346 6.519495 1.299909 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.323085 -1.786280 1.319465 2 6 0 1.254712 -1.295445 1.039274 3 1 0 1.564659 -0.641970 1.853935 4 1 0 2.012954 -2.064349 0.903164 5 6 0 1.078952 -0.515561 -0.251999 6 1 0 0.700797 -1.182649 -1.029062 7 6 0 0.155297 0.695121 -0.133632 8 1 0 0.118258 1.204428 -1.099532 9 1 0 0.578906 1.393749 0.589773 10 6 0 -1.257755 0.380514 0.314678 11 1 0 -1.266101 -0.154711 1.263913 12 6 0 -2.152524 1.598905 0.388499 13 1 0 -2.170559 2.121714 -0.567894 14 1 0 -1.779269 2.282223 1.150786 15 1 0 -3.166808 1.306264 0.652643 16 8 0 2.331585 -0.134851 -0.813822 17 8 0 3.010874 0.715355 0.113993 18 1 0 3.079638 1.525557 -0.399028 19 8 0 -1.799046 -0.553913 -0.670080 20 8 0 -2.851870 -1.174739 -0.227476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9515329 0.8330167 0.7411280 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 494.0900019870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 494.0778343311 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864742193 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.77686137D+02 **** Warning!!: The largest beta MO coefficient is 0.79055013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.28D+01 1.33D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.88D+00 3.17D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.23D-01 1.30D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-02 1.07D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-04 1.08D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-06 1.09D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-08 1.15D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-10 8.34D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.15D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.82D-14 1.03D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.02D-15 6.45D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 83.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37541 -19.32481 -19.31671 -19.31443 -10.36364 Alpha occ. eigenvalues -- -10.35085 -10.30239 -10.29454 -10.28062 -1.31098 Alpha occ. eigenvalues -- -1.23928 -1.02780 -0.99779 -0.88998 -0.85626 Alpha occ. eigenvalues -- -0.80505 -0.72617 -0.69277 -0.63196 -0.61897 Alpha occ. eigenvalues -- -0.61015 -0.59100 -0.57791 -0.55825 -0.52410 Alpha occ. eigenvalues -- -0.51580 -0.50593 -0.49479 -0.48520 -0.47739 Alpha occ. eigenvalues -- -0.45248 -0.44333 -0.43135 -0.39952 -0.37044 Alpha occ. eigenvalues -- -0.36755 -0.35495 Alpha virt. eigenvalues -- 0.02515 0.03554 0.03701 0.04185 0.05381 Alpha virt. eigenvalues -- 0.05572 0.05731 0.06205 0.06771 0.07819 Alpha virt. eigenvalues -- 0.08341 0.09521 0.10331 0.10980 0.11247 Alpha virt. eigenvalues -- 0.11350 0.12049 0.12256 0.12809 0.13008 Alpha virt. eigenvalues -- 0.13567 0.13821 0.14221 0.14649 0.15016 Alpha virt. eigenvalues -- 0.15308 0.15800 0.16329 0.16743 0.17897 Alpha virt. eigenvalues -- 0.18167 0.18661 0.19672 0.19966 0.20053 Alpha virt. eigenvalues -- 0.20464 0.21409 0.22068 0.22419 0.23289 Alpha virt. eigenvalues -- 0.23847 0.23927 0.24520 0.25375 0.25472 Alpha virt. eigenvalues -- 0.25803 0.26531 0.27155 0.27452 0.28082 Alpha virt. eigenvalues -- 0.28135 0.28913 0.29254 0.29551 0.30112 Alpha virt. eigenvalues -- 0.30292 0.31076 0.31821 0.32223 0.32720 Alpha virt. eigenvalues -- 0.33374 0.33667 0.34495 0.34743 0.35502 Alpha virt. eigenvalues -- 0.36049 0.36479 0.36569 0.37311 0.37857 Alpha virt. eigenvalues -- 0.38217 0.38787 0.39029 0.39653 0.40270 Alpha virt. eigenvalues -- 0.40494 0.41124 0.41406 0.42121 0.42789 Alpha virt. eigenvalues -- 0.43221 0.43624 0.43831 0.44441 0.44654 Alpha virt. eigenvalues -- 0.44967 0.45691 0.45883 0.46173 0.46749 Alpha virt. eigenvalues -- 0.46822 0.47609 0.47885 0.49150 0.49377 Alpha virt. eigenvalues -- 0.50037 0.50937 0.51650 0.52069 0.53270 Alpha virt. eigenvalues -- 0.53548 0.53838 0.54188 0.54601 0.55661 Alpha virt. eigenvalues -- 0.56310 0.56701 0.57245 0.58278 0.58927 Alpha virt. eigenvalues -- 0.59332 0.60089 0.60299 0.60971 0.61244 Alpha virt. eigenvalues -- 0.61823 0.63364 0.63424 0.64309 0.65479 Alpha virt. eigenvalues -- 0.66549 0.66933 0.67860 0.68122 0.69101 Alpha virt. eigenvalues -- 0.69274 0.70649 0.71356 0.71841 0.73251 Alpha virt. eigenvalues -- 0.74094 0.74639 0.75144 0.75793 0.76293 Alpha virt. eigenvalues -- 0.76759 0.77507 0.78674 0.78838 0.79974 Alpha virt. eigenvalues -- 0.80315 0.80591 0.80818 0.82404 0.82869 Alpha virt. eigenvalues -- 0.83671 0.84111 0.84230 0.85316 0.85597 Alpha virt. eigenvalues -- 0.86722 0.86869 0.87694 0.87901 0.88901 Alpha virt. eigenvalues -- 0.89115 0.89484 0.89824 0.90520 0.92133 Alpha virt. eigenvalues -- 0.92638 0.92817 0.93574 0.94076 0.94207 Alpha virt. eigenvalues -- 0.95475 0.96019 0.97295 0.97867 0.98322 Alpha virt. eigenvalues -- 0.98820 0.99582 0.99932 1.00653 1.01437 Alpha virt. eigenvalues -- 1.02089 1.02360 1.02861 1.03650 1.04490 Alpha virt. eigenvalues -- 1.04995 1.05514 1.06727 1.07078 1.07398 Alpha virt. eigenvalues -- 1.08305 1.09021 1.09546 1.09788 1.11113 Alpha virt. eigenvalues -- 1.11558 1.12622 1.12795 1.13151 1.14443 Alpha virt. eigenvalues -- 1.15207 1.15999 1.16351 1.16925 1.17112 Alpha virt. eigenvalues -- 1.18531 1.19236 1.20223 1.21335 1.21892 Alpha virt. eigenvalues -- 1.22665 1.23871 1.24459 1.25004 1.26024 Alpha virt. eigenvalues -- 1.26324 1.27081 1.28659 1.29402 1.30394 Alpha virt. eigenvalues -- 1.30428 1.31621 1.31846 1.32881 1.33470 Alpha virt. eigenvalues -- 1.34825 1.35271 1.36062 1.37441 1.37920 Alpha virt. eigenvalues -- 1.38983 1.39456 1.40276 1.40561 1.41872 Alpha virt. eigenvalues -- 1.42326 1.43085 1.43233 1.44671 1.45443 Alpha virt. eigenvalues -- 1.46327 1.47227 1.48310 1.48942 1.50250 Alpha virt. eigenvalues -- 1.50652 1.51557 1.52513 1.52948 1.54048 Alpha virt. eigenvalues -- 1.54946 1.55533 1.56068 1.56434 1.57721 Alpha virt. eigenvalues -- 1.58688 1.59254 1.60380 1.60528 1.61736 Alpha virt. eigenvalues -- 1.62487 1.63040 1.63556 1.64250 1.64493 Alpha virt. eigenvalues -- 1.66371 1.67130 1.67984 1.68113 1.68737 Alpha virt. eigenvalues -- 1.69337 1.70295 1.71362 1.72433 1.73054 Alpha virt. eigenvalues -- 1.73453 1.74685 1.74908 1.76262 1.76868 Alpha virt. eigenvalues -- 1.77437 1.78304 1.78879 1.79536 1.80543 Alpha virt. eigenvalues -- 1.81410 1.82633 1.82981 1.84473 1.85464 Alpha virt. eigenvalues -- 1.85865 1.86447 1.87711 1.89392 1.89971 Alpha virt. eigenvalues -- 1.90513 1.91796 1.92649 1.94219 1.95877 Alpha virt. eigenvalues -- 1.95998 1.97175 1.97744 1.99227 1.99609 Alpha virt. eigenvalues -- 2.00706 2.01568 2.02367 2.03945 2.04111 Alpha virt. eigenvalues -- 2.05544 2.07316 2.08662 2.09050 2.10205 Alpha virt. eigenvalues -- 2.11365 2.11738 2.13582 2.14160 2.14817 Alpha virt. eigenvalues -- 2.15543 2.16374 2.17727 2.18303 2.19003 Alpha virt. eigenvalues -- 2.19249 2.19716 2.21719 2.21895 2.23790 Alpha virt. eigenvalues -- 2.25802 2.26299 2.27071 2.28404 2.28836 Alpha virt. eigenvalues -- 2.29930 2.33032 2.34296 2.35343 2.35782 Alpha virt. eigenvalues -- 2.37257 2.38449 2.38863 2.39936 2.41749 Alpha virt. eigenvalues -- 2.43387 2.44543 2.44896 2.46146 2.47835 Alpha virt. eigenvalues -- 2.48819 2.50343 2.52419 2.53590 2.54638 Alpha virt. eigenvalues -- 2.56001 2.58397 2.59181 2.60876 2.62821 Alpha virt. eigenvalues -- 2.64579 2.65907 2.69635 2.69885 2.71200 Alpha virt. eigenvalues -- 2.74070 2.76223 2.76872 2.78459 2.78958 Alpha virt. eigenvalues -- 2.81723 2.84030 2.85403 2.87377 2.89184 Alpha virt. eigenvalues -- 2.90360 2.92825 2.94456 2.96720 2.99772 Alpha virt. eigenvalues -- 3.00344 3.01392 3.04785 3.06122 3.08246 Alpha virt. eigenvalues -- 3.12612 3.14498 3.15915 3.18794 3.20278 Alpha virt. eigenvalues -- 3.21633 3.22919 3.24347 3.25288 3.27521 Alpha virt. eigenvalues -- 3.29253 3.30386 3.32069 3.33830 3.34946 Alpha virt. eigenvalues -- 3.36348 3.37475 3.39947 3.40481 3.42554 Alpha virt. eigenvalues -- 3.44807 3.46170 3.46498 3.47321 3.48735 Alpha virt. eigenvalues -- 3.49380 3.50123 3.51843 3.52932 3.54895 Alpha virt. eigenvalues -- 3.56110 3.56660 3.58508 3.59558 3.61105 Alpha virt. eigenvalues -- 3.61523 3.63428 3.64852 3.66631 3.68039 Alpha virt. eigenvalues -- 3.68218 3.69455 3.70255 3.72798 3.73265 Alpha virt. eigenvalues -- 3.75383 3.76708 3.77202 3.79090 3.79398 Alpha virt. eigenvalues -- 3.81708 3.83732 3.84462 3.84920 3.87050 Alpha virt. eigenvalues -- 3.88744 3.89174 3.90368 3.92807 3.93415 Alpha virt. eigenvalues -- 3.94932 3.96233 3.98042 3.99062 4.01233 Alpha virt. eigenvalues -- 4.01767 4.03212 4.05133 4.05703 4.06980 Alpha virt. eigenvalues -- 4.07459 4.08552 4.09371 4.11595 4.11912 Alpha virt. eigenvalues -- 4.14095 4.14380 4.15786 4.16777 4.18761 Alpha virt. eigenvalues -- 4.19695 4.21235 4.22701 4.24997 4.27672 Alpha virt. eigenvalues -- 4.29775 4.30926 4.32057 4.33141 4.34826 Alpha virt. eigenvalues -- 4.35407 4.38270 4.40467 4.42268 4.43659 Alpha virt. eigenvalues -- 4.44970 4.45998 4.46895 4.49189 4.50917 Alpha virt. eigenvalues -- 4.51680 4.53081 4.54047 4.55256 4.57197 Alpha virt. eigenvalues -- 4.57860 4.59376 4.60015 4.62222 4.62944 Alpha virt. eigenvalues -- 4.64166 4.65133 4.67227 4.68009 4.70281 Alpha virt. eigenvalues -- 4.72253 4.73964 4.76294 4.77006 4.79008 Alpha virt. eigenvalues -- 4.81595 4.82853 4.87058 4.87469 4.89608 Alpha virt. eigenvalues -- 4.91072 4.92442 4.94389 4.95560 4.98071 Alpha virt. eigenvalues -- 4.98178 5.00490 5.00816 5.02983 5.05838 Alpha virt. eigenvalues -- 5.06142 5.08868 5.09434 5.12818 5.13151 Alpha virt. eigenvalues -- 5.14825 5.17517 5.17767 5.18765 5.20302 Alpha virt. eigenvalues -- 5.20459 5.20934 5.25037 5.25656 5.27405 Alpha virt. eigenvalues -- 5.28078 5.31307 5.32118 5.33521 5.34846 Alpha virt. eigenvalues -- 5.37428 5.40054 5.44399 5.45662 5.46152 Alpha virt. eigenvalues -- 5.51398 5.52237 5.55772 5.57230 5.59975 Alpha virt. eigenvalues -- 5.61400 5.63907 5.67424 5.68661 5.72077 Alpha virt. eigenvalues -- 5.76156 5.78829 5.84523 5.86475 5.88905 Alpha virt. eigenvalues -- 5.90251 5.90776 5.92108 5.95293 5.96312 Alpha virt. eigenvalues -- 6.00428 6.02638 6.05320 6.08678 6.10105 Alpha virt. eigenvalues -- 6.19365 6.20145 6.22800 6.23390 6.26728 Alpha virt. eigenvalues -- 6.29189 6.30538 6.37303 6.40106 6.41687 Alpha virt. eigenvalues -- 6.42147 6.44725 6.49359 6.50757 6.53987 Alpha virt. eigenvalues -- 6.56176 6.58243 6.62195 6.62833 6.65141 Alpha virt. eigenvalues -- 6.65748 6.68076 6.70594 6.71215 6.74849 Alpha virt. eigenvalues -- 6.78402 6.80247 6.81706 6.87212 6.91055 Alpha virt. eigenvalues -- 6.93024 6.95479 6.97658 6.99676 7.01349 Alpha virt. eigenvalues -- 7.03071 7.10293 7.12426 7.16495 7.18871 Alpha virt. eigenvalues -- 7.20293 7.23620 7.26243 7.29890 7.36144 Alpha virt. eigenvalues -- 7.40554 7.47165 7.50719 7.57315 7.74216 Alpha virt. eigenvalues -- 7.80840 7.83937 7.96626 8.19228 8.33033 Alpha virt. eigenvalues -- 8.37667 13.43305 15.11719 15.14475 15.51542 Alpha virt. eigenvalues -- 17.36474 17.57916 17.61912 18.19732 19.26796 Beta occ. eigenvalues -- -19.36653 -19.31671 -19.31443 -19.30798 -10.36398 Beta occ. eigenvalues -- -10.35084 -10.30238 -10.29428 -10.28062 -1.28254 Beta occ. eigenvalues -- -1.23927 -1.02730 -0.97411 -0.87693 -0.85080 Beta occ. eigenvalues -- -0.80445 -0.72216 -0.68916 -0.62224 -0.61265 Beta occ. eigenvalues -- -0.59681 -0.58668 -0.55455 -0.53975 -0.52060 Beta occ. eigenvalues -- -0.51032 -0.50470 -0.48634 -0.48457 -0.45870 Beta occ. eigenvalues -- -0.45130 -0.43830 -0.42702 -0.39940 -0.35548 Beta occ. eigenvalues -- -0.35082 Beta virt. eigenvalues -- -0.03438 0.02529 0.03604 0.03733 0.04198 Beta virt. eigenvalues -- 0.05418 0.05568 0.05792 0.06272 0.06786 Beta virt. eigenvalues -- 0.07870 0.08384 0.09544 0.10369 0.11015 Beta virt. eigenvalues -- 0.11325 0.11379 0.12105 0.12267 0.12846 Beta virt. eigenvalues -- 0.13044 0.13705 0.13905 0.14246 0.14730 Beta virt. eigenvalues -- 0.15042 0.15426 0.15828 0.16355 0.16817 Beta virt. eigenvalues -- 0.17948 0.18248 0.18708 0.19717 0.20060 Beta virt. eigenvalues -- 0.20178 0.20738 0.21541 0.22319 0.22460 Beta virt. eigenvalues -- 0.23448 0.23919 0.24380 0.24650 0.25394 Beta virt. eigenvalues -- 0.25523 0.25882 0.26658 0.27292 0.27510 Beta virt. eigenvalues -- 0.28127 0.28319 0.28957 0.29315 0.29707 Beta virt. eigenvalues -- 0.30136 0.30522 0.31102 0.31889 0.32286 Beta virt. eigenvalues -- 0.32798 0.33391 0.33672 0.34518 0.34753 Beta virt. eigenvalues -- 0.35534 0.36068 0.36480 0.36653 0.37376 Beta virt. eigenvalues -- 0.37876 0.38338 0.38813 0.39106 0.39685 Beta virt. eigenvalues -- 0.40309 0.40548 0.41152 0.41465 0.42177 Beta virt. eigenvalues -- 0.42808 0.43244 0.43639 0.43839 0.44479 Beta virt. eigenvalues -- 0.44764 0.44981 0.45707 0.45907 0.46195 Beta virt. eigenvalues -- 0.46808 0.46885 0.47633 0.47910 0.49166 Beta virt. eigenvalues -- 0.49436 0.50073 0.50987 0.51672 0.52086 Beta virt. eigenvalues -- 0.53301 0.53602 0.53859 0.54218 0.54632 Beta virt. eigenvalues -- 0.55682 0.56335 0.56711 0.57283 0.58347 Beta virt. eigenvalues -- 0.58952 0.59347 0.60113 0.60384 0.60974 Beta virt. eigenvalues -- 0.61304 0.61882 0.63393 0.63495 0.64366 Beta virt. eigenvalues -- 0.65545 0.66647 0.67064 0.67898 0.68213 Beta virt. eigenvalues -- 0.69116 0.69306 0.70713 0.71387 0.71865 Beta virt. eigenvalues -- 0.73285 0.74125 0.74707 0.75178 0.75986 Beta virt. eigenvalues -- 0.76343 0.77093 0.77568 0.78763 0.79006 Beta virt. eigenvalues -- 0.79996 0.80546 0.80749 0.80898 0.82563 Beta virt. eigenvalues -- 0.82944 0.83726 0.84206 0.84362 0.85353 Beta virt. eigenvalues -- 0.85703 0.86813 0.86904 0.87868 0.88089 Beta virt. eigenvalues -- 0.88946 0.89169 0.89522 0.89851 0.90612 Beta virt. eigenvalues -- 0.92193 0.92708 0.92890 0.93636 0.94188 Beta virt. eigenvalues -- 0.94262 0.95546 0.96095 0.97389 0.97969 Beta virt. eigenvalues -- 0.98445 0.98947 0.99604 1.00006 1.00715 Beta virt. eigenvalues -- 1.01526 1.02145 1.02420 1.02931 1.03690 Beta virt. eigenvalues -- 1.04525 1.05111 1.05630 1.06764 1.07222 Beta virt. eigenvalues -- 1.07430 1.08392 1.09070 1.09602 1.09857 Beta virt. eigenvalues -- 1.11153 1.11563 1.12628 1.12867 1.13167 Beta virt. eigenvalues -- 1.14461 1.15244 1.16070 1.16412 1.16971 Beta virt. eigenvalues -- 1.17224 1.18565 1.19298 1.20228 1.21392 Beta virt. eigenvalues -- 1.21932 1.22696 1.23914 1.24544 1.25049 Beta virt. eigenvalues -- 1.26086 1.26364 1.27116 1.28684 1.29480 Beta virt. eigenvalues -- 1.30477 1.30617 1.31664 1.31903 1.32994 Beta virt. eigenvalues -- 1.33521 1.34862 1.35372 1.36119 1.37510 Beta virt. eigenvalues -- 1.38028 1.39070 1.39510 1.40356 1.40657 Beta virt. eigenvalues -- 1.41960 1.42346 1.43240 1.43554 1.44870 Beta virt. eigenvalues -- 1.45514 1.46382 1.47320 1.48394 1.49008 Beta virt. eigenvalues -- 1.50382 1.50799 1.51603 1.52612 1.53065 Beta virt. eigenvalues -- 1.54092 1.54985 1.55587 1.56162 1.56523 Beta virt. eigenvalues -- 1.57830 1.58814 1.59319 1.60443 1.60602 Beta virt. eigenvalues -- 1.61756 1.62527 1.63084 1.63616 1.64267 Beta virt. eigenvalues -- 1.64538 1.66455 1.67170 1.68053 1.68142 Beta virt. eigenvalues -- 1.68772 1.69439 1.70327 1.71422 1.72547 Beta virt. eigenvalues -- 1.73194 1.73574 1.74726 1.74962 1.76344 Beta virt. eigenvalues -- 1.76934 1.77476 1.78387 1.78911 1.79609 Beta virt. eigenvalues -- 1.80645 1.81506 1.82710 1.83068 1.84544 Beta virt. eigenvalues -- 1.85525 1.85991 1.86494 1.87760 1.89510 Beta virt. eigenvalues -- 1.90102 1.90569 1.91920 1.92671 1.94401 Beta virt. eigenvalues -- 1.95918 1.96124 1.97239 1.97982 1.99387 Beta virt. eigenvalues -- 1.99763 2.00778 2.01691 2.02437 2.04051 Beta virt. eigenvalues -- 2.04592 2.05797 2.07532 2.08816 2.09212 Beta virt. eigenvalues -- 2.10377 2.11683 2.12267 2.13746 2.14886 Beta virt. eigenvalues -- 2.14915 2.16114 2.17015 2.17986 2.18376 Beta virt. eigenvalues -- 2.19399 2.19525 2.19917 2.21971 2.22549 Beta virt. eigenvalues -- 2.23958 2.26027 2.26509 2.27511 2.28520 Beta virt. eigenvalues -- 2.29013 2.30991 2.33331 2.34431 2.35486 Beta virt. eigenvalues -- 2.35952 2.37550 2.38732 2.39110 2.40165 Beta virt. eigenvalues -- 2.42233 2.43736 2.44883 2.45131 2.46449 Beta virt. eigenvalues -- 2.48133 2.49216 2.50552 2.52601 2.53656 Beta virt. eigenvalues -- 2.54795 2.56269 2.58823 2.59257 2.61048 Beta virt. eigenvalues -- 2.62912 2.64691 2.66223 2.69884 2.70424 Beta virt. eigenvalues -- 2.71326 2.74269 2.76384 2.77237 2.78618 Beta virt. eigenvalues -- 2.79122 2.81811 2.84204 2.85879 2.87556 Beta virt. eigenvalues -- 2.89331 2.90700 2.93013 2.94562 2.96954 Beta virt. eigenvalues -- 3.00083 3.00570 3.01496 3.05190 3.06247 Beta virt. eigenvalues -- 3.08515 3.12822 3.14587 3.15991 3.18843 Beta virt. eigenvalues -- 3.20627 3.21709 3.23127 3.25112 3.25477 Beta virt. eigenvalues -- 3.27618 3.29406 3.30519 3.32204 3.33886 Beta virt. eigenvalues -- 3.35119 3.36392 3.37727 3.40287 3.40724 Beta virt. eigenvalues -- 3.42777 3.45125 3.46282 3.46574 3.47429 Beta virt. eigenvalues -- 3.48872 3.49438 3.50190 3.51916 3.52989 Beta virt. eigenvalues -- 3.54927 3.56177 3.56730 3.58609 3.59658 Beta virt. eigenvalues -- 3.61251 3.61613 3.63528 3.64907 3.66670 Beta virt. eigenvalues -- 3.68082 3.68314 3.69511 3.70310 3.72865 Beta virt. eigenvalues -- 3.73306 3.75419 3.76725 3.77234 3.79116 Beta virt. eigenvalues -- 3.79458 3.81733 3.83822 3.84513 3.84951 Beta virt. eigenvalues -- 3.87129 3.88788 3.89254 3.90417 3.92908 Beta virt. eigenvalues -- 3.93469 3.94962 3.96335 3.98136 3.99096 Beta virt. eigenvalues -- 4.01268 4.01865 4.03289 4.05202 4.05786 Beta virt. eigenvalues -- 4.07072 4.07632 4.08582 4.09425 4.11660 Beta virt. eigenvalues -- 4.11974 4.14142 4.14413 4.15853 4.16857 Beta virt. eigenvalues -- 4.18832 4.19849 4.21322 4.22797 4.25113 Beta virt. eigenvalues -- 4.27919 4.29898 4.31186 4.32433 4.33265 Beta virt. eigenvalues -- 4.34845 4.35494 4.39356 4.40510 4.42624 Beta virt. eigenvalues -- 4.43965 4.45254 4.46195 4.46943 4.49462 Beta virt. eigenvalues -- 4.51195 4.52217 4.53251 4.54407 4.56514 Beta virt. eigenvalues -- 4.57239 4.58087 4.59415 4.60164 4.62444 Beta virt. eigenvalues -- 4.63291 4.64250 4.65523 4.67239 4.68447 Beta virt. eigenvalues -- 4.70368 4.72364 4.74497 4.76346 4.77257 Beta virt. eigenvalues -- 4.79249 4.81721 4.83254 4.87199 4.87601 Beta virt. eigenvalues -- 4.89711 4.91167 4.92736 4.94445 4.95705 Beta virt. eigenvalues -- 4.98195 4.98285 5.00598 5.00906 5.03204 Beta virt. eigenvalues -- 5.05910 5.06182 5.08904 5.09507 5.12865 Beta virt. eigenvalues -- 5.13256 5.14905 5.17558 5.17842 5.18822 Beta virt. eigenvalues -- 5.20323 5.20507 5.21097 5.25076 5.25727 Beta virt. eigenvalues -- 5.27448 5.28125 5.31361 5.32216 5.33575 Beta virt. eigenvalues -- 5.34940 5.37483 5.40111 5.44444 5.45703 Beta virt. eigenvalues -- 5.46214 5.51433 5.52264 5.55851 5.57295 Beta virt. eigenvalues -- 5.60086 5.61476 5.63930 5.67492 5.68688 Beta virt. eigenvalues -- 5.72215 5.76744 5.79055 5.84690 5.86668 Beta virt. eigenvalues -- 5.89368 5.90543 5.91183 5.92329 5.95471 Beta virt. eigenvalues -- 5.97458 6.00533 6.03421 6.06075 6.09256 Beta virt. eigenvalues -- 6.10282 6.19927 6.23057 6.23957 6.25240 Beta virt. eigenvalues -- 6.28728 6.30383 6.31451 6.37749 6.40467 Beta virt. eigenvalues -- 6.41781 6.43270 6.46123 6.49583 6.52156 Beta virt. eigenvalues -- 6.55142 6.56865 6.58512 6.62977 6.64144 Beta virt. eigenvalues -- 6.65494 6.66720 6.68902 6.70803 6.72720 Beta virt. eigenvalues -- 6.75170 6.81704 6.83653 6.85805 6.87226 Beta virt. eigenvalues -- 6.91371 6.94356 6.95741 6.99099 7.01310 Beta virt. eigenvalues -- 7.02852 7.05066 7.10910 7.12470 7.17857 Beta virt. eigenvalues -- 7.21303 7.22205 7.23783 7.27177 7.32497 Beta virt. eigenvalues -- 7.36386 7.41836 7.50089 7.50853 7.57327 Beta virt. eigenvalues -- 7.74266 7.81697 7.84062 7.97888 8.19231 Beta virt. eigenvalues -- 8.33960 8.37772 13.46219 15.11844 15.15715 Beta virt. eigenvalues -- 15.51568 17.36478 17.57923 17.61909 18.19747 Beta virt. eigenvalues -- 19.26798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.460056 0.267134 -0.053582 -0.039182 0.047415 -0.017233 2 C 0.267134 6.137561 0.390854 0.509390 -0.176268 -0.105550 3 H -0.053582 0.390854 0.405499 0.013163 -0.042694 0.011586 4 H -0.039182 0.509390 0.013163 0.426912 -0.069608 -0.029787 5 C 0.047415 -0.176268 -0.042694 -0.069608 6.014208 0.217637 6 H -0.017233 -0.105550 0.011586 -0.029787 0.217637 0.677947 7 C -0.034105 0.133223 0.021044 0.017225 -0.097333 -0.005056 8 H 0.004635 0.023250 -0.002367 0.004278 -0.111227 -0.070076 9 H 0.013147 -0.088671 -0.032877 -0.009559 -0.028777 0.017379 10 C 0.010652 -0.078196 -0.019331 -0.003821 0.077500 -0.038980 11 H -0.003713 0.001127 0.004312 0.001383 -0.008218 -0.018429 12 C -0.003478 0.003823 0.004265 -0.001591 0.002197 0.017113 13 H -0.000528 -0.000088 0.000083 -0.000171 0.011378 0.003076 14 H -0.000492 0.002737 0.001196 0.000048 0.001139 0.000171 15 H -0.000299 -0.000221 0.000301 -0.000068 -0.000270 0.001009 16 O -0.002925 0.038508 0.006461 0.006321 -0.346638 -0.036617 17 O 0.010592 -0.020963 -0.000792 -0.006311 -0.058706 -0.012618 18 H -0.000557 0.015577 0.002166 0.001764 0.012546 0.003217 19 O 0.008374 0.008234 -0.001608 0.000355 -0.011165 -0.034509 20 O 0.001230 -0.001255 0.000214 0.000316 -0.004625 0.005145 7 8 9 10 11 12 1 H -0.034105 0.004635 0.013147 0.010652 -0.003713 -0.003478 2 C 0.133223 0.023250 -0.088671 -0.078196 0.001127 0.003823 3 H 0.021044 -0.002367 -0.032877 -0.019331 0.004312 0.004265 4 H 0.017225 0.004278 -0.009559 -0.003821 0.001383 -0.001591 5 C -0.097333 -0.111227 -0.028777 0.077500 -0.008218 0.002197 6 H -0.005056 -0.070076 0.017379 -0.038980 -0.018429 0.017113 7 C 5.818015 0.432014 0.246512 -0.143286 -0.055731 0.066250 8 H 0.432014 0.669089 -0.076258 -0.045319 0.036554 -0.072229 9 H 0.246512 -0.076258 0.676754 -0.015149 -0.029728 0.002551 10 C -0.143286 -0.045319 -0.015149 5.938696 0.381685 -0.357177 11 H -0.055731 0.036554 -0.029728 0.381685 0.569789 -0.132763 12 C 0.066250 -0.072229 0.002551 -0.357177 -0.132763 6.260755 13 H -0.012942 -0.032529 -0.000516 -0.049358 -0.010034 0.407424 14 H 0.006529 0.004187 -0.022192 0.026596 0.011352 0.374521 15 H -0.008344 -0.007361 0.003224 -0.063576 -0.037220 0.480629 16 O 0.063828 0.027522 0.030356 0.013125 0.002327 -0.006710 17 O 0.007299 0.001662 -0.034336 -0.003954 -0.000514 0.005734 18 H 0.005267 -0.004911 -0.007475 -0.010138 -0.001168 0.002000 19 O 0.045712 0.000303 -0.002591 -0.062015 -0.047757 0.057680 20 O -0.019403 -0.003032 -0.001779 -0.132545 0.055040 0.032750 13 14 15 16 17 18 1 H -0.000528 -0.000492 -0.000299 -0.002925 0.010592 -0.000557 2 C -0.000088 0.002737 -0.000221 0.038508 -0.020963 0.015577 3 H 0.000083 0.001196 0.000301 0.006461 -0.000792 0.002166 4 H -0.000171 0.000048 -0.000068 0.006321 -0.006311 0.001764 5 C 0.011378 0.001139 -0.000270 -0.346638 -0.058706 0.012546 6 H 0.003076 0.000171 0.001009 -0.036617 -0.012618 0.003217 7 C -0.012942 0.006529 -0.008344 0.063828 0.007299 0.005267 8 H -0.032529 0.004187 -0.007361 0.027522 0.001662 -0.004911 9 H -0.000516 -0.022192 0.003224 0.030356 -0.034336 -0.007475 10 C -0.049358 0.026596 -0.063576 0.013125 -0.003954 -0.010138 11 H -0.010034 0.011352 -0.037220 0.002327 -0.000514 -0.001168 12 C 0.407424 0.374521 0.480629 -0.006710 0.005734 0.002000 13 H 0.417951 0.000767 -0.010866 -0.000940 0.000844 0.000187 14 H 0.000767 0.368162 -0.013800 -0.000497 0.000674 0.000180 15 H -0.010866 -0.013800 0.392237 -0.000726 0.000333 0.000115 16 O -0.000940 -0.000497 -0.000726 8.863124 -0.147194 0.009292 17 O 0.000844 0.000674 0.000333 -0.147194 8.389281 0.160784 18 H 0.000187 0.000180 0.000115 0.009292 0.160784 0.657652 19 O 0.021203 -0.003777 0.004580 0.008868 -0.001743 -0.000018 20 O 0.009418 -0.002817 -0.003593 -0.000484 0.000058 0.000018 19 20 1 H 0.008374 0.001230 2 C 0.008234 -0.001255 3 H -0.001608 0.000214 4 H 0.000355 0.000316 5 C -0.011165 -0.004625 6 H -0.034509 0.005145 7 C 0.045712 -0.019403 8 H 0.000303 -0.003032 9 H -0.002591 -0.001779 10 C -0.062015 -0.132545 11 H -0.047757 0.055040 12 C 0.057680 0.032750 13 H 0.021203 0.009418 14 H -0.003777 -0.002817 15 H 0.004580 -0.003593 16 O 0.008868 -0.000484 17 O -0.001743 0.000058 18 H -0.000018 0.000018 19 O 8.539534 -0.305110 20 O -0.305110 8.774571 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007989 0.005129 -0.004095 -0.000754 -0.001027 -0.004852 2 C 0.005129 0.002226 -0.003741 -0.001908 0.002157 -0.005928 3 H -0.004095 -0.003741 0.004033 0.000879 -0.000488 0.002591 4 H -0.000754 -0.001908 0.000879 -0.000245 0.000774 0.001212 5 C -0.001027 0.002157 -0.000488 0.000774 -0.000302 -0.002199 6 H -0.004852 -0.005928 0.002591 0.001212 -0.002199 0.026639 7 C 0.002035 0.002748 -0.000385 0.000136 -0.008410 -0.014060 8 H -0.000410 -0.004276 0.000413 -0.000366 0.008337 0.007095 9 H 0.000437 0.004530 -0.001353 0.000341 -0.001892 -0.004115 10 C -0.003265 -0.004206 0.002787 0.000551 -0.000338 0.003417 11 H -0.003673 -0.005005 0.000939 -0.000317 0.006460 0.004259 12 C 0.001115 0.004162 0.000023 0.000321 -0.004119 -0.003243 13 H 0.000003 0.000263 -0.000007 0.000031 -0.000637 -0.000085 14 H 0.000126 -0.000241 -0.000061 -0.000025 0.000179 -0.000102 15 H -0.000026 0.000546 0.000053 0.000046 -0.000495 -0.000046 16 O 0.001304 0.001508 -0.001329 -0.000432 0.001165 -0.005846 17 O -0.000305 -0.000264 0.000448 0.000106 -0.000253 0.000970 18 H 0.000034 0.000132 -0.000049 0.000007 -0.000005 -0.000176 19 O 0.003318 0.004320 -0.001065 -0.000468 -0.001168 -0.010879 20 O -0.002051 -0.003174 0.000420 -0.000051 0.001294 0.004563 7 8 9 10 11 12 1 H 0.002035 -0.000410 0.000437 -0.003265 -0.003673 0.001115 2 C 0.002748 -0.004276 0.004530 -0.004206 -0.005005 0.004162 3 H -0.000385 0.000413 -0.001353 0.002787 0.000939 0.000023 4 H 0.000136 -0.000366 0.000341 0.000551 -0.000317 0.000321 5 C -0.008410 0.008337 -0.001892 -0.000338 0.006460 -0.004119 6 H -0.014060 0.007095 -0.004115 0.003417 0.004259 -0.003243 7 C 0.041044 -0.007060 0.002181 -0.016956 -0.004298 -0.004994 8 H -0.007060 -0.019777 0.011400 -0.006732 -0.005915 0.016466 9 H 0.002181 0.011400 -0.011769 0.004613 0.006731 -0.013864 10 C -0.016956 -0.006732 0.004613 -0.052537 -0.006137 0.039784 11 H -0.004298 -0.005915 0.006731 -0.006137 -0.005318 0.016040 12 C -0.004994 0.016466 -0.013864 0.039784 0.016040 -0.010624 13 H 0.003002 0.002221 -0.000495 0.006409 0.002902 -0.012347 14 H 0.000203 -0.000989 0.001464 -0.010593 -0.001763 0.009115 15 H -0.002352 0.001509 -0.001682 0.013661 0.003349 -0.006704 16 O 0.002561 -0.003354 0.002981 -0.001842 -0.001019 0.000654 17 O 0.000177 0.000635 -0.001057 0.000437 0.000131 -0.000093 18 H 0.000020 0.000010 0.000012 -0.000128 0.000017 -0.000047 19 O 0.016246 -0.000915 0.002043 0.030600 -0.008673 -0.035208 20 O -0.000830 0.000237 -0.000183 -0.006134 0.004331 0.005379 13 14 15 16 17 18 1 H 0.000003 0.000126 -0.000026 0.001304 -0.000305 0.000034 2 C 0.000263 -0.000241 0.000546 0.001508 -0.000264 0.000132 3 H -0.000007 -0.000061 0.000053 -0.001329 0.000448 -0.000049 4 H 0.000031 -0.000025 0.000046 -0.000432 0.000106 0.000007 5 C -0.000637 0.000179 -0.000495 0.001165 -0.000253 -0.000005 6 H -0.000085 -0.000102 -0.000046 -0.005846 0.000970 -0.000176 7 C 0.003002 0.000203 -0.002352 0.002561 0.000177 0.000020 8 H 0.002221 -0.000989 0.001509 -0.003354 0.000635 0.000010 9 H -0.000495 0.001464 -0.001682 0.002981 -0.001057 0.000012 10 C 0.006409 -0.010593 0.013661 -0.001842 0.000437 -0.000128 11 H 0.002902 -0.001763 0.003349 -0.001019 0.000131 0.000017 12 C -0.012347 0.009115 -0.006704 0.000654 -0.000093 -0.000047 13 H 0.000580 0.001951 -0.002677 -0.000014 -0.000003 -0.000015 14 H 0.001951 -0.001111 0.001696 0.000031 -0.000006 0.000015 15 H -0.002677 0.001696 -0.005170 0.000020 0.000003 -0.000009 16 O -0.000014 0.000031 0.000020 0.003884 -0.001058 0.000216 17 O -0.000003 -0.000006 0.000003 -0.001058 0.000450 -0.000049 18 H -0.000015 0.000015 -0.000009 0.000216 -0.000049 0.000036 19 O 0.002380 0.001698 -0.010121 0.001134 -0.000153 0.000029 20 O -0.002912 -0.000040 0.004935 -0.000414 0.000048 0.000000 19 20 1 H 0.003318 -0.002051 2 C 0.004320 -0.003174 3 H -0.001065 0.000420 4 H -0.000468 -0.000051 5 C -0.001168 0.001294 6 H -0.010879 0.004563 7 C 0.016246 -0.000830 8 H -0.000915 0.000237 9 H 0.002043 -0.000183 10 C 0.030600 -0.006134 11 H -0.008673 0.004331 12 C -0.035208 0.005379 13 H 0.002380 -0.002912 14 H 0.001698 -0.000040 15 H -0.010121 0.004935 16 O 0.001134 -0.000414 17 O -0.000153 0.000048 18 H 0.000029 0.000000 19 O 0.453702 -0.160914 20 O -0.160914 0.864385 Mulliken charges and spin densities: 1 2 1 H 0.332858 0.001031 2 C -1.060207 -0.001021 3 H 0.292107 0.000013 4 H 0.178943 -0.000162 5 C 0.571508 -0.000967 6 H 0.414575 -0.000787 7 C -0.486718 0.011008 8 H 0.221814 -0.001471 9 H 0.359985 0.000320 10 C 0.574592 -0.006608 11 H 0.281706 0.003040 12 C -1.143744 0.001815 13 H 0.245641 0.000549 14 H 0.245317 0.001547 15 H 0.263916 -0.003464 16 O -0.527001 0.000150 17 O -0.290132 0.000163 18 H 0.153502 0.000049 19 O -0.224549 0.285907 20 O -0.404115 0.708888 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.256298 -0.000140 5 C 0.986082 -0.001754 7 C 0.095081 0.009857 10 C 0.856298 -0.003568 12 C -0.388869 0.000448 16 O -0.527001 0.000150 17 O -0.136630 0.000211 19 O -0.224549 0.285907 20 O -0.404115 0.708888 APT charges: 1 1 H 0.006972 2 C -0.029648 3 H 0.009322 4 H 0.003022 5 C 0.479031 6 H -0.016450 7 C -0.034351 8 H -0.014932 9 H 0.010873 10 C 0.441697 11 H -0.026330 12 C -0.016918 13 H 0.003209 14 H 0.012989 15 H 0.009448 16 O -0.339675 17 O -0.319157 18 H 0.254934 19 O -0.336445 20 O -0.097594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010331 5 C 0.462581 7 C -0.038409 10 C 0.415367 12 C 0.008729 16 O -0.339675 17 O -0.064224 19 O -0.336445 20 O -0.097594 Electronic spatial extent (au): = 1564.3248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3923 Y= 2.7837 Z= 0.9809 Tot= 2.9774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0348 YY= -50.7022 ZZ= -54.9442 XY= -1.4670 XZ= -2.2248 YZ= -1.8854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1411 YY= 6.1915 ZZ= 1.9496 XY= -1.4670 XZ= -2.2248 YZ= -1.8854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3257 YYY= 4.3568 ZZZ= -4.3766 XYY= 16.0149 XXY= 25.5801 XXZ= 0.0469 XZZ= 0.1460 YZZ= 1.2166 YYZ= -2.9284 XYZ= -2.7825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1411.2630 YYYY= -385.6733 ZZZZ= -190.9315 XXXY= 29.5621 XXXZ= -21.2322 YYYX= 34.5095 YYYZ= -0.0486 ZZZX= 1.8114 ZZZY= 3.9587 XXYY= -260.7068 XXZZ= -259.0963 YYZZ= -93.9037 XXYZ= -18.5775 YYXZ= -8.3202 ZZXY= 7.5238 N-N= 4.940778343311D+02 E-N=-2.155014909991D+03 KE= 4.950174378757D+02 Exact polarizability: 94.799 5.321 83.159 0.080 -0.039 71.117 Approx polarizability: 90.778 8.927 87.844 -0.019 1.726 83.194 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03825 0.01365 0.01276 2 C(13) 0.00013 0.14801 0.05281 0.04937 3 H(1) -0.00001 -0.04041 -0.01442 -0.01348 4 H(1) 0.00001 0.04097 0.01462 0.01367 5 C(13) 0.00026 0.28677 0.10233 0.09566 6 H(1) 0.00015 0.68502 0.24443 0.22850 7 C(13) 0.00031 0.35338 0.12609 0.11787 8 H(1) -0.00012 -0.53492 -0.19087 -0.17843 9 H(1) -0.00038 -1.68326 -0.60063 -0.56148 10 C(13) -0.01020 -11.46730 -4.09182 -3.82508 11 H(1) 0.00271 12.10419 4.31908 4.03752 12 C(13) 0.00585 6.58182 2.34856 2.19546 13 H(1) -0.00018 -0.82667 -0.29498 -0.27575 14 H(1) -0.00007 -0.30809 -0.10993 -0.10277 15 H(1) -0.00028 -1.23404 -0.44034 -0.41163 16 O(17) 0.00029 -0.17873 -0.06378 -0.05962 17 O(17) 0.00009 -0.05562 -0.01985 -0.01855 18 H(1) 0.00000 -0.00339 -0.00121 -0.00113 19 O(17) 0.04005 -24.27984 -8.66365 -8.09888 20 O(17) 0.03949 -23.94020 -8.54246 -7.98559 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003537 -0.002935 -0.000602 2 Atom 0.003517 -0.002234 -0.001282 3 Atom 0.001818 -0.001480 -0.000338 4 Atom 0.002108 -0.001088 -0.001020 5 Atom 0.006528 -0.003547 -0.002981 6 Atom 0.008976 -0.004545 -0.004431 7 Atom 0.005108 -0.000149 -0.004959 8 Atom 0.002941 0.000898 -0.003838 9 Atom 0.001725 0.000110 -0.001835 10 Atom -0.000383 0.003695 -0.003312 11 Atom -0.001479 -0.006044 0.007523 12 Atom 0.000185 0.011931 -0.012116 13 Atom -0.005134 0.009356 -0.004222 14 Atom -0.002312 0.003388 -0.001075 15 Atom -0.005052 0.009622 -0.004571 16 Atom 0.002559 -0.001196 -0.001363 17 Atom 0.001969 -0.000928 -0.001041 18 Atom 0.001010 -0.000321 -0.000688 19 Atom 0.008945 0.484169 -0.493114 20 Atom 0.041331 0.900007 -0.941338 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002114 0.004515 -0.001619 2 Atom -0.000663 0.002389 -0.000330 3 Atom 0.000246 0.001907 0.000115 4 Atom -0.000900 0.001038 -0.000316 5 Atom 0.001510 0.001180 0.000640 6 Atom -0.001612 -0.002685 0.000427 7 Atom 0.008011 0.000813 0.000353 8 Atom 0.005788 -0.001570 -0.001453 9 Atom 0.003241 0.001615 0.001161 10 Atom 0.009268 0.005150 0.011566 11 Atom 0.006401 0.010556 0.008977 12 Atom -0.013334 -0.005822 0.011095 13 Atom 0.000076 0.000219 -0.001284 14 Atom 0.001536 0.001206 0.004283 15 Atom -0.002683 -0.002646 0.007976 16 Atom 0.000673 -0.000457 -0.000370 17 Atom 0.001251 0.000842 0.000132 18 Atom 0.000761 0.000029 -0.000019 19 Atom -1.038545 0.544888 -0.610357 20 Atom -1.954005 0.935433 -1.144132 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.023 -0.722 -0.675 -0.1493 0.7801 0.6076 1 H(1) Bbb -0.0033 -1.783 -0.636 -0.595 -0.5657 -0.5714 0.5946 Bcc 0.0071 3.806 1.358 1.270 0.8109 -0.2549 0.5267 Baa -0.0023 -0.315 -0.112 -0.105 -0.1257 0.8325 0.5396 2 C(13) Bbb -0.0022 -0.300 -0.107 -0.100 -0.3747 -0.5435 0.7512 Bcc 0.0046 0.615 0.219 0.205 0.9186 -0.1077 0.3802 Baa -0.0015 -0.804 -0.287 -0.268 -0.2505 0.9141 0.3189 3 H(1) Bbb -0.0014 -0.768 -0.274 -0.256 -0.4400 -0.4009 0.8035 Bcc 0.0029 1.573 0.561 0.525 0.8623 0.0609 0.5026 Baa -0.0014 -0.732 -0.261 -0.244 -0.0441 0.6768 0.7349 4 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.3721 0.6938 -0.6166 Bcc 0.0027 1.421 0.507 0.474 0.9272 -0.2462 0.2824 Baa -0.0040 -0.538 -0.192 -0.180 -0.0746 0.8831 -0.4633 5 C(13) Bbb -0.0029 -0.389 -0.139 -0.130 -0.1810 0.4449 0.8771 Bcc 0.0069 0.927 0.331 0.309 0.9806 0.1493 0.1267 Baa -0.0050 -2.667 -0.951 -0.889 0.1286 -0.3978 0.9084 6 H(1) Bbb -0.0047 -2.502 -0.893 -0.835 0.1806 0.9101 0.3729 Bcc 0.0097 5.169 1.844 1.724 0.9751 -0.1161 -0.1889 Baa -0.0060 -0.804 -0.287 -0.268 -0.5838 0.7893 0.1903 7 C(13) Bbb -0.0050 -0.667 -0.238 -0.222 0.0685 -0.1857 0.9802 Bcc 0.0110 1.470 0.525 0.490 0.8090 0.5853 0.0543 Baa -0.0043 -2.270 -0.810 -0.757 -0.0843 0.3571 0.9302 8 H(1) Bbb -0.0039 -2.093 -0.747 -0.698 -0.6523 0.6860 -0.3225 Bcc 0.0082 4.363 1.557 1.455 0.7533 0.6340 -0.1751 Baa -0.0025 -1.334 -0.476 -0.445 -0.5896 0.4271 0.6856 9 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 -0.2812 0.6872 -0.6699 Bcc 0.0048 2.587 0.923 0.863 0.7572 0.5877 0.2850 Baa -0.0122 -1.632 -0.582 -0.544 0.1871 -0.6480 0.7383 10 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.8497 -0.2703 -0.4526 Bcc 0.0182 2.447 0.873 0.816 0.4929 0.7121 0.5001 Baa -0.0109 -5.810 -2.073 -1.938 -0.3388 0.9075 -0.2482 11 H(1) Bbb -0.0084 -4.483 -1.600 -1.495 0.7905 0.1316 -0.5982 Bcc 0.0193 10.293 3.673 3.433 0.5102 0.3989 0.7620 Baa -0.0165 -2.212 -0.789 -0.738 0.0555 -0.3404 0.9386 12 C(13) Bbb -0.0084 -1.122 -0.400 -0.374 0.8596 0.4946 0.1285 Bcc 0.0248 3.334 1.190 1.112 -0.5080 0.7997 0.3201 Baa -0.0052 -2.771 -0.989 -0.924 0.9667 -0.0275 -0.2544 13 H(1) Bbb -0.0043 -2.285 -0.815 -0.762 0.2558 0.0892 0.9626 Bcc 0.0095 5.056 1.804 1.687 0.0038 0.9956 -0.0932 Baa -0.0037 -1.989 -0.710 -0.663 -0.2224 -0.4672 0.8557 14 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 0.9505 -0.2992 0.0836 Bcc 0.0064 3.424 1.222 1.142 0.2170 0.8320 0.5106 Baa -0.0087 -4.648 -1.658 -1.550 0.3911 -0.3185 0.8635 15 H(1) Bbb -0.0052 -2.749 -0.981 -0.917 0.9017 0.3204 -0.2902 Bcc 0.0139 7.397 2.639 2.467 -0.1842 0.8922 0.4124 Baa -0.0017 0.120 0.043 0.040 -0.0191 0.6402 0.7679 16 O(17) Bbb -0.0011 0.078 0.028 0.026 -0.2170 0.7471 -0.6283 Bcc 0.0027 -0.198 -0.071 -0.066 0.9760 0.1787 -0.1247 Baa -0.0015 0.108 0.039 0.036 -0.3990 0.7572 0.5172 17 O(17) Bbb -0.0011 0.082 0.029 0.027 0.0028 -0.5630 0.8264 Bcc 0.0026 -0.190 -0.068 -0.063 0.9170 0.3312 0.2225 Baa -0.0007 -0.378 -0.135 -0.126 -0.2432 0.5182 0.8199 18 H(1) Bbb -0.0006 -0.345 -0.123 -0.115 -0.3343 0.7488 -0.5724 Bcc 0.0014 0.723 0.258 0.241 0.9105 0.4133 0.0089 Baa -0.8564 61.968 22.112 20.670 0.7324 0.2861 -0.6179 19 O(17) Bbb -0.7705 55.750 19.893 18.596 0.3454 0.6260 0.6992 Bcc 1.6269 -117.718 -42.005 -39.267 -0.5868 0.7255 -0.3597 Baa -1.5331 110.931 39.583 37.003 0.8089 0.5322 -0.2497 20 O(17) Bbb -1.4892 107.759 38.451 35.945 -0.0038 0.4294 0.9031 Bcc 3.0223 -218.690 -78.034 -72.947 -0.5879 0.7296 -0.3494 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8164 -5.6109 -0.0016 -0.0013 -0.0011 2.1152 Low frequencies --- 33.8225 76.6740 101.6742 Diagonal vibrational polarizability: 62.0669971 21.1550155 43.6988302 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 33.7617 76.6715 101.6725 Red. masses -- 4.3859 8.2835 3.4721 Frc consts -- 0.0029 0.0287 0.0211 IR Inten -- 1.5467 2.4193 1.7133 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.15 0.38 -0.14 0.15 0.13 0.02 0.05 0.06 2 6 0.15 0.10 0.21 -0.10 0.04 0.05 0.05 -0.07 -0.05 3 1 0.26 0.19 0.09 0.04 0.00 0.02 0.27 -0.17 -0.05 4 1 0.12 0.07 0.21 -0.21 -0.06 -0.01 -0.08 -0.17 -0.21 5 6 0.01 -0.05 0.14 -0.12 0.06 0.06 -0.03 0.05 0.04 6 1 -0.05 -0.13 0.24 -0.25 0.10 0.09 -0.13 0.13 0.02 7 6 0.00 -0.05 0.10 -0.01 0.13 0.14 0.01 0.06 0.21 8 1 0.03 -0.06 0.10 0.08 0.23 0.19 0.08 0.21 0.29 9 1 -0.04 -0.04 0.12 -0.02 0.03 0.24 -0.01 -0.06 0.34 10 6 -0.02 -0.07 0.03 -0.06 0.12 0.00 -0.03 0.03 0.08 11 1 -0.07 -0.17 -0.03 -0.14 0.04 -0.05 -0.11 0.13 0.14 12 6 0.01 -0.05 0.13 -0.08 0.11 0.02 -0.11 -0.01 -0.18 13 1 0.07 0.07 0.19 -0.03 0.17 0.06 -0.06 -0.17 -0.26 14 1 -0.02 -0.15 0.23 -0.14 0.07 0.09 -0.21 0.13 -0.25 15 1 -0.02 -0.05 0.04 -0.09 0.07 -0.06 -0.11 -0.03 -0.22 16 8 -0.05 -0.09 -0.02 -0.13 -0.08 -0.04 -0.08 0.04 -0.06 17 8 0.00 0.06 -0.20 0.05 -0.17 -0.09 0.06 -0.06 -0.06 18 1 -0.10 0.00 -0.30 0.07 -0.16 -0.08 0.01 -0.01 0.02 19 8 -0.01 0.06 -0.09 0.01 0.22 -0.12 0.15 -0.11 0.11 20 8 -0.07 0.07 -0.23 0.40 -0.35 0.01 -0.04 0.08 -0.06 4 5 6 A A A Frequencies -- 126.4507 171.7292 232.2545 Red. masses -- 4.1075 3.8346 1.0418 Frc consts -- 0.0387 0.0666 0.0331 IR Inten -- 1.6745 1.4794 0.6629 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.06 -0.02 0.26 0.07 0.20 0.01 -0.09 -0.08 2 6 0.02 0.21 0.04 0.25 -0.02 0.00 -0.02 0.00 0.00 3 1 -0.17 0.31 0.03 0.48 -0.03 -0.08 -0.13 0.01 0.03 4 1 0.17 0.34 0.17 0.15 -0.09 -0.15 0.06 0.07 0.04 5 6 0.00 0.10 -0.02 0.05 -0.03 0.03 0.00 0.00 0.00 6 1 0.01 0.03 0.03 0.07 -0.05 0.04 0.00 0.00 -0.01 7 6 -0.06 0.07 -0.10 -0.04 -0.10 0.06 0.00 0.00 0.00 8 1 -0.14 -0.01 -0.14 0.03 -0.05 0.08 -0.01 0.00 0.00 9 1 -0.07 0.16 -0.17 -0.10 -0.11 0.11 0.00 0.01 0.00 10 6 -0.02 -0.02 -0.01 -0.09 -0.03 -0.04 0.00 0.00 0.00 11 1 0.09 -0.03 -0.02 -0.21 -0.04 -0.05 -0.02 0.01 0.00 12 6 -0.12 -0.10 0.08 0.06 0.10 -0.11 0.01 0.01 -0.01 13 1 -0.22 -0.06 0.10 0.21 0.09 -0.12 0.44 0.34 0.16 14 1 -0.14 -0.10 0.09 0.08 0.06 -0.09 -0.31 -0.26 0.38 15 1 -0.07 -0.20 0.13 -0.01 0.24 -0.20 -0.11 -0.05 -0.55 16 8 -0.01 0.06 -0.07 -0.02 0.13 -0.04 0.00 0.01 -0.01 17 8 0.21 -0.26 0.07 0.07 -0.07 0.08 0.01 0.00 -0.01 18 1 0.32 -0.16 0.24 -0.07 0.08 0.29 -0.04 0.02 0.01 19 8 0.00 -0.05 0.01 -0.21 0.06 -0.07 0.01 -0.02 0.01 20 8 -0.06 0.02 -0.03 -0.07 -0.08 0.07 0.00 0.00 0.02 7 8 9 A A A Frequencies -- 234.5873 245.5782 258.5578 Red. masses -- 1.1369 1.2919 2.9713 Frc consts -- 0.0369 0.0459 0.1170 IR Inten -- 20.5772 107.4781 6.3859 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.40 0.26 0.13 -0.17 -0.07 -0.08 -0.24 -0.28 2 6 0.00 0.01 -0.02 0.05 0.01 0.00 -0.08 -0.08 -0.01 3 1 0.47 -0.07 -0.14 -0.12 0.05 0.03 -0.34 -0.15 0.15 4 1 -0.34 -0.31 -0.17 0.21 0.16 0.03 0.05 0.03 0.04 5 6 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.06 0.05 0.05 6 1 0.01 0.02 -0.02 -0.02 -0.02 0.01 0.09 0.11 -0.02 7 6 0.00 0.02 -0.04 0.00 -0.01 0.02 0.01 0.02 0.08 8 1 -0.01 -0.01 -0.05 -0.01 0.00 0.03 0.09 0.13 0.14 9 1 -0.01 0.05 -0.06 0.02 -0.02 0.01 -0.08 -0.04 0.19 10 6 0.00 0.01 -0.02 0.00 0.00 0.02 -0.05 -0.02 -0.03 11 1 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.08 -0.06 -0.05 12 6 -0.04 -0.03 0.02 0.03 0.02 -0.02 -0.08 -0.04 -0.03 13 1 0.01 0.07 0.08 0.06 0.00 -0.03 -0.13 -0.08 -0.05 14 1 -0.13 -0.10 0.13 0.04 0.03 -0.03 -0.09 0.00 -0.06 15 1 -0.05 -0.10 -0.08 0.01 0.07 -0.02 -0.06 -0.08 0.00 16 8 0.03 -0.02 0.03 -0.04 0.01 -0.03 0.10 -0.03 0.07 17 8 0.00 0.02 0.03 -0.10 0.00 0.05 0.20 0.09 -0.10 18 1 0.36 -0.14 -0.17 0.79 -0.31 -0.33 0.48 -0.11 -0.38 19 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.13 0.03 -0.05 20 8 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.06 -0.01 0.06 10 11 12 A A A Frequencies -- 304.5399 347.7388 404.7223 Red. masses -- 3.0434 2.6709 4.4628 Frc consts -- 0.1663 0.1903 0.4307 IR Inten -- 0.8025 1.7575 6.9588 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.28 -0.01 -0.12 0.22 0.04 0.15 0.10 -0.01 2 6 0.15 -0.06 0.00 -0.08 0.13 0.01 0.08 0.16 -0.13 3 1 0.03 -0.04 0.03 -0.07 0.21 -0.06 0.02 0.34 -0.25 4 1 0.33 0.12 -0.06 -0.13 0.06 0.14 0.19 0.26 -0.01 5 6 0.01 -0.05 0.01 -0.01 0.04 -0.05 0.04 0.01 -0.17 6 1 -0.03 -0.05 0.04 -0.08 0.06 -0.04 0.00 0.06 -0.19 7 6 0.06 0.03 -0.02 0.08 0.04 0.13 0.02 0.04 0.08 8 1 0.14 0.02 -0.03 0.24 0.39 0.31 0.00 0.33 0.23 9 1 0.06 0.00 0.00 -0.02 -0.24 0.45 0.04 -0.17 0.27 10 6 0.04 0.07 -0.07 0.06 -0.10 -0.09 -0.06 0.04 0.10 11 1 0.07 0.02 -0.09 0.01 -0.17 -0.14 -0.08 0.09 0.13 12 6 -0.20 -0.10 -0.03 0.10 -0.11 -0.02 -0.07 0.08 0.01 13 1 -0.32 -0.08 -0.01 0.09 -0.08 -0.01 -0.01 0.04 -0.01 14 1 -0.42 -0.04 0.02 0.17 -0.14 -0.02 -0.13 0.11 0.01 15 1 -0.13 -0.41 -0.07 0.10 -0.06 0.01 -0.09 0.09 -0.05 16 8 0.01 -0.08 0.01 -0.01 0.00 -0.05 0.22 -0.22 0.03 17 8 -0.10 -0.02 0.03 -0.08 -0.03 0.02 -0.07 -0.01 0.04 18 1 -0.18 0.00 0.06 -0.04 -0.01 0.06 -0.23 -0.01 0.01 19 8 -0.01 0.11 -0.07 -0.03 -0.04 -0.11 -0.06 0.01 0.10 20 8 0.06 0.12 0.11 -0.01 0.06 0.11 -0.08 -0.11 -0.09 13 14 15 A A A Frequencies -- 430.0817 486.8316 555.9393 Red. masses -- 2.9093 2.5830 4.3121 Frc consts -- 0.3171 0.3607 0.7852 IR Inten -- 4.8465 0.9948 14.8453 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.26 0.00 -0.12 0.11 -0.01 -0.13 0.01 -0.16 2 6 -0.09 0.05 0.03 -0.03 -0.02 0.06 -0.01 -0.07 0.10 3 1 -0.12 0.17 -0.06 -0.12 0.09 0.00 -0.05 -0.29 0.30 4 1 -0.20 -0.11 0.31 -0.07 -0.11 0.31 -0.14 -0.19 0.08 5 6 0.06 -0.11 -0.08 0.07 -0.13 -0.04 0.13 0.08 0.10 6 1 0.15 -0.14 -0.08 0.15 -0.17 -0.04 -0.06 0.07 0.20 7 6 0.02 -0.15 0.03 0.06 -0.10 0.02 0.20 0.16 -0.03 8 1 -0.12 -0.17 0.03 0.30 0.09 0.11 0.29 0.07 -0.08 9 1 0.17 -0.15 -0.06 0.10 -0.31 0.20 0.12 0.22 -0.04 10 6 0.04 -0.04 0.17 -0.06 0.11 -0.12 0.16 0.10 0.00 11 1 -0.04 -0.06 0.16 -0.11 0.18 -0.07 0.30 0.15 0.04 12 6 -0.04 -0.09 -0.07 -0.12 0.13 0.07 0.03 -0.03 -0.01 13 1 0.07 -0.29 -0.18 -0.33 0.33 0.19 -0.06 -0.05 -0.02 14 1 -0.30 0.11 -0.12 -0.02 -0.01 0.15 -0.18 0.06 0.01 15 1 -0.05 -0.20 -0.25 -0.06 0.03 0.23 0.08 -0.26 -0.06 16 8 0.03 0.08 -0.08 0.02 0.08 -0.08 0.00 0.04 -0.13 17 8 0.01 0.01 0.01 0.00 0.01 0.01 -0.11 -0.05 0.00 18 1 0.10 0.02 0.04 0.10 0.02 0.03 -0.04 0.02 0.11 19 8 -0.03 0.18 0.05 0.05 -0.09 0.00 -0.14 0.00 0.07 20 8 0.04 0.02 -0.02 0.00 -0.01 0.00 -0.14 -0.15 -0.09 16 17 18 A A A Frequencies -- 635.6483 813.1709 837.6735 Red. masses -- 2.8917 2.6993 2.8242 Frc consts -- 0.6884 1.0516 1.1676 IR Inten -- 1.7405 3.5139 2.2992 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.11 -0.30 0.04 -0.12 0.12 0.12 -0.21 0.53 2 6 0.01 -0.02 0.04 0.01 -0.06 0.10 -0.03 -0.14 0.15 3 1 -0.09 -0.25 0.26 0.06 -0.14 0.15 0.07 0.13 -0.10 4 1 -0.14 -0.18 0.08 0.01 -0.05 0.00 0.12 -0.02 0.25 5 6 0.17 0.10 0.05 -0.01 0.01 -0.03 -0.11 -0.08 -0.10 6 1 0.04 0.06 0.15 0.08 -0.10 0.02 -0.14 0.02 -0.17 7 6 -0.10 0.02 0.05 -0.13 0.04 -0.12 -0.02 0.17 -0.02 8 1 -0.32 -0.20 -0.06 0.14 0.50 0.12 -0.17 0.22 0.01 9 1 -0.24 0.31 -0.15 -0.34 -0.30 0.34 0.13 0.10 -0.05 10 6 -0.12 -0.08 0.03 -0.07 -0.05 -0.12 0.01 0.00 0.09 11 1 -0.26 -0.13 0.00 0.19 0.13 -0.01 0.09 -0.17 -0.01 12 6 -0.04 0.04 0.01 0.04 -0.09 -0.04 -0.02 0.02 0.04 13 1 0.06 0.03 0.00 0.05 0.03 0.03 0.21 -0.17 -0.08 14 1 0.12 -0.02 -0.02 0.21 -0.25 0.02 -0.04 0.17 -0.09 15 1 -0.09 0.25 0.04 0.03 0.02 0.02 -0.11 0.22 -0.10 16 8 0.13 -0.04 -0.13 0.05 0.00 -0.04 0.08 0.01 -0.11 17 8 -0.11 -0.05 0.00 0.00 0.00 0.00 0.04 0.05 0.04 18 1 -0.03 0.00 0.08 0.04 0.01 0.03 0.05 0.07 0.07 19 8 0.05 -0.01 -0.05 0.03 0.12 0.18 -0.01 -0.06 -0.10 20 8 0.05 0.06 0.04 0.03 0.00 -0.04 -0.01 0.01 0.02 19 20 21 A A A Frequencies -- 906.8180 935.4279 954.3877 Red. masses -- 1.5845 2.2377 2.0432 Frc consts -- 0.7677 1.1536 1.0965 IR Inten -- 8.1445 16.3654 6.8617 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.16 -0.06 0.18 0.06 0.00 -0.01 -0.10 2 6 0.01 0.04 0.02 0.05 -0.08 -0.02 -0.02 0.05 -0.04 3 1 0.05 -0.21 0.20 -0.13 0.29 -0.24 0.02 -0.05 0.03 4 1 -0.07 -0.02 -0.17 0.07 -0.16 0.52 -0.04 0.06 -0.19 5 6 0.05 0.03 -0.01 0.12 -0.03 -0.06 -0.03 -0.03 0.05 6 1 0.23 -0.18 0.08 0.18 0.18 -0.27 -0.15 -0.08 0.15 7 6 -0.03 -0.02 -0.11 0.05 0.11 -0.01 0.16 0.02 -0.03 8 1 0.09 0.35 0.09 0.05 0.02 -0.06 0.33 -0.12 -0.11 9 1 0.00 -0.33 0.19 0.01 0.19 -0.06 0.25 0.00 -0.07 10 6 0.03 -0.03 0.06 -0.05 -0.04 -0.01 -0.07 -0.10 -0.02 11 1 0.24 -0.18 -0.03 0.05 -0.05 -0.02 0.07 -0.16 -0.04 12 6 -0.04 0.07 0.07 -0.05 -0.04 0.00 -0.12 -0.02 0.02 13 1 0.18 -0.23 -0.10 0.17 -0.02 0.00 0.27 -0.04 0.00 14 1 -0.21 0.35 -0.10 0.20 -0.12 -0.05 0.27 -0.11 -0.09 15 1 -0.13 0.18 -0.16 -0.14 0.31 0.00 -0.29 0.57 -0.01 16 8 -0.03 0.02 0.06 -0.06 0.06 0.15 -0.04 -0.04 -0.07 17 8 -0.02 -0.03 -0.04 -0.05 -0.08 -0.09 0.05 0.06 0.06 18 1 -0.01 -0.03 -0.03 -0.03 -0.07 -0.08 -0.02 0.03 0.01 19 8 0.00 -0.04 -0.05 0.00 0.02 0.03 0.01 0.04 0.05 20 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 990.9298 1022.7789 1075.1455 Red. masses -- 2.6625 1.5917 2.6930 Frc consts -- 1.5404 0.9810 1.8341 IR Inten -- 2.2030 6.1873 9.3890 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.35 0.42 -0.03 0.01 -0.22 -0.07 0.14 -0.20 2 6 -0.12 0.01 0.06 0.03 0.04 0.03 0.02 0.03 -0.09 3 1 0.23 -0.07 0.00 0.02 -0.21 0.23 -0.11 0.11 -0.11 4 1 0.08 0.29 -0.46 -0.08 -0.04 -0.13 -0.04 -0.04 0.03 5 6 -0.07 0.05 0.01 0.00 -0.05 -0.05 -0.10 -0.13 0.14 6 1 0.08 0.10 -0.08 0.16 -0.28 0.08 -0.10 -0.15 0.17 7 6 0.10 -0.07 0.01 0.00 0.06 -0.01 -0.09 0.02 0.04 8 1 0.05 -0.15 -0.03 -0.19 0.19 0.06 0.36 -0.18 -0.08 9 1 0.21 -0.05 -0.08 0.43 -0.14 -0.08 -0.16 0.07 0.04 10 6 -0.02 -0.05 0.00 -0.04 0.11 0.09 -0.05 0.17 -0.04 11 1 -0.13 -0.03 0.01 -0.24 0.16 0.12 0.29 0.10 -0.07 12 6 -0.04 0.01 -0.02 0.01 -0.10 -0.06 0.03 -0.10 0.08 13 1 -0.05 0.12 0.04 0.04 0.13 0.07 0.39 -0.39 -0.09 14 1 0.09 -0.10 0.02 0.31 -0.36 0.04 0.07 0.09 -0.12 15 1 -0.05 0.09 0.06 0.02 0.06 0.14 -0.08 0.11 -0.14 16 8 0.15 0.13 0.06 -0.01 0.01 0.03 0.14 0.07 0.00 17 8 -0.09 -0.10 -0.12 0.00 -0.01 -0.01 -0.04 -0.04 -0.05 18 1 0.11 0.01 0.09 -0.01 -0.01 -0.02 0.10 0.04 0.08 19 8 0.00 0.01 0.02 -0.02 -0.02 -0.05 0.00 -0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1140.0389 1149.0613 1162.1044 Red. masses -- 2.3742 1.9183 2.1018 Frc consts -- 1.8181 1.4923 1.6724 IR Inten -- 24.3052 10.1297 19.7840 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.18 0.41 -0.03 0.08 -0.06 -0.06 0.15 -0.10 2 6 -0.12 -0.04 -0.02 0.02 0.00 -0.03 0.10 -0.04 0.06 3 1 0.17 0.17 -0.29 -0.07 0.07 -0.06 -0.14 -0.10 0.21 4 1 0.16 0.26 -0.13 -0.02 -0.06 0.10 -0.05 -0.22 0.32 5 6 0.18 0.09 0.05 -0.04 -0.01 0.05 -0.12 0.19 -0.07 6 1 0.25 0.19 -0.08 -0.12 0.01 0.07 -0.33 0.49 -0.22 7 6 -0.04 -0.09 -0.02 -0.07 -0.03 0.01 0.02 -0.14 -0.04 8 1 0.16 0.00 0.02 -0.08 0.02 0.04 0.25 -0.14 -0.04 9 1 -0.18 -0.08 0.07 -0.24 -0.04 0.11 0.19 -0.26 -0.02 10 6 -0.01 0.16 0.06 0.19 -0.05 0.08 -0.02 0.07 0.02 11 1 0.11 0.23 0.11 0.54 0.09 0.16 0.01 0.10 0.04 12 6 -0.02 -0.09 0.01 -0.11 0.03 -0.10 -0.01 -0.04 0.02 13 1 0.24 -0.10 0.00 -0.10 0.42 0.12 0.13 -0.09 -0.01 14 1 0.21 -0.13 -0.05 0.22 -0.26 0.03 0.08 -0.03 -0.03 15 1 -0.08 0.16 0.03 -0.10 0.28 0.20 -0.05 0.07 -0.01 16 8 -0.07 -0.06 -0.05 0.04 0.01 0.00 0.02 -0.02 0.01 17 8 0.00 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.04 -0.01 -0.01 0.03 0.02 0.03 -0.01 0.01 0.01 19 8 -0.02 -0.03 -0.04 -0.03 0.00 -0.04 -0.01 -0.02 -0.01 20 8 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1194.3883 1270.4945 1286.1518 Red. masses -- 2.2285 2.7176 2.4094 Frc consts -- 1.8731 2.5846 2.3483 IR Inten -- 12.5541 6.1876 12.2441 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.15 -0.06 -0.04 0.12 0.12 0.03 -0.10 -0.09 2 6 -0.01 0.06 0.09 0.00 -0.06 -0.05 0.00 0.05 0.04 3 1 0.11 -0.26 0.29 -0.08 0.16 -0.18 0.07 -0.11 0.14 4 1 -0.09 0.01 -0.20 0.09 0.00 0.17 -0.07 0.00 -0.12 5 6 0.03 -0.02 -0.16 -0.02 0.10 0.09 0.01 -0.07 -0.07 6 1 0.09 0.00 -0.22 0.19 -0.12 0.19 -0.13 0.16 -0.20 7 6 -0.04 -0.04 0.16 -0.05 -0.03 0.00 0.03 0.01 -0.03 8 1 -0.34 -0.26 0.05 -0.39 0.11 0.09 0.49 -0.12 -0.12 9 1 -0.05 0.22 -0.10 0.58 -0.31 -0.09 -0.52 0.19 0.12 10 6 0.09 0.07 -0.14 0.03 0.01 -0.06 -0.07 -0.02 0.11 11 1 0.39 0.00 -0.18 0.06 -0.08 -0.12 0.06 0.21 0.25 12 6 -0.05 -0.03 0.04 -0.02 0.00 0.01 0.02 0.01 -0.02 13 1 0.21 -0.10 -0.01 0.03 -0.02 0.00 -0.06 0.01 -0.01 14 1 0.11 0.05 -0.11 0.06 0.01 -0.04 -0.04 -0.08 0.08 15 1 -0.14 0.21 -0.08 -0.04 0.02 -0.06 0.07 -0.07 0.07 16 8 -0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.01 17 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.06 -0.05 -0.09 0.04 0.05 0.09 -0.03 -0.04 -0.07 19 8 0.02 0.03 0.02 0.17 0.11 -0.05 0.15 0.08 -0.11 20 8 -0.04 -0.03 0.00 -0.17 -0.10 0.07 -0.13 -0.07 0.07 31 32 33 A A A Frequencies -- 1311.2093 1362.2895 1369.2857 Red. masses -- 1.3059 1.2254 1.2425 Frc consts -- 1.3228 1.3399 1.3726 IR Inten -- 1.3867 12.9067 4.3743 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 0.04 -0.01 0.03 0.07 -0.08 0.10 -0.17 2 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.03 0.00 0.03 3 1 0.02 -0.04 0.04 -0.02 -0.01 -0.02 -0.04 0.07 0.00 4 1 -0.03 -0.02 0.03 0.05 0.02 0.06 -0.01 0.01 -0.17 5 6 0.00 0.03 0.00 -0.01 0.04 -0.03 -0.06 -0.03 0.06 6 1 0.40 -0.03 -0.16 0.01 -0.26 0.21 0.51 0.23 -0.45 7 6 -0.08 0.05 0.06 0.03 0.00 0.03 0.00 0.02 -0.01 8 1 0.44 -0.25 -0.12 -0.10 -0.04 0.01 -0.01 0.00 -0.01 9 1 0.41 -0.08 -0.10 0.06 0.02 -0.01 -0.04 0.00 0.03 10 6 -0.07 -0.04 0.02 -0.03 -0.08 -0.04 0.06 -0.03 -0.02 11 1 0.50 -0.11 -0.01 0.17 0.75 0.43 -0.30 0.25 0.14 12 6 0.03 0.04 -0.04 0.02 -0.01 0.04 -0.01 -0.02 0.03 13 1 -0.13 0.06 -0.02 -0.04 -0.09 -0.01 0.02 0.01 0.04 14 1 -0.07 -0.06 0.09 -0.08 0.11 -0.01 -0.02 0.10 -0.06 15 1 0.09 -0.13 0.04 -0.05 0.08 -0.11 -0.06 0.10 -0.05 16 8 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.04 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 0.01 0.02 0.04 -0.04 -0.04 -0.05 0.21 0.20 0.30 19 8 -0.02 -0.01 0.00 -0.02 0.00 -0.03 -0.01 0.00 0.00 20 8 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1378.7451 1400.1990 1415.1057 Red. masses -- 1.3000 1.2023 1.3529 Frc consts -- 1.4560 1.3888 1.5962 IR Inten -- 6.6140 37.3559 12.5427 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 -0.19 0.04 -0.05 0.04 -0.18 0.17 -0.24 2 6 -0.01 0.03 0.03 0.00 0.01 -0.01 0.03 -0.05 0.07 3 1 0.09 0.07 -0.05 0.03 -0.05 0.02 -0.08 0.29 -0.18 4 1 -0.02 0.06 -0.17 -0.02 -0.03 0.09 0.05 0.04 -0.29 5 6 0.07 -0.09 0.07 0.02 0.00 -0.04 -0.06 0.03 0.00 6 1 -0.41 0.53 -0.22 -0.14 -0.10 0.13 0.27 -0.11 -0.04 7 6 -0.01 0.01 -0.02 0.05 -0.02 0.00 0.09 -0.03 0.00 8 1 -0.30 0.14 0.06 -0.14 0.06 0.05 -0.20 0.09 0.07 9 1 0.31 -0.17 -0.04 -0.10 0.09 -0.01 -0.18 0.14 0.00 10 6 -0.06 -0.02 -0.02 -0.06 0.02 0.01 -0.06 0.01 0.01 11 1 0.32 0.14 0.08 0.25 -0.05 -0.03 0.28 -0.07 -0.03 12 6 0.02 0.01 0.00 0.01 0.01 -0.01 -0.03 0.07 -0.01 13 1 -0.08 -0.05 -0.03 -0.01 -0.05 -0.04 0.12 -0.24 -0.17 14 1 -0.02 -0.01 0.04 0.01 -0.07 0.06 0.22 -0.25 0.14 15 1 0.02 -0.04 -0.06 0.03 -0.06 0.02 0.08 -0.30 0.01 16 8 0.00 0.01 0.00 -0.03 -0.04 0.03 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 0.01 18 1 -0.01 -0.02 -0.03 0.46 0.43 0.63 -0.10 -0.09 -0.13 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1417.9730 1426.9186 1485.1101 Red. masses -- 1.4027 1.3891 1.0895 Frc consts -- 1.6617 1.6664 1.4158 IR Inten -- 23.3206 34.0420 0.7928 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.06 -0.09 0.23 -0.13 0.36 0.07 -0.04 0.11 2 6 0.01 -0.02 0.03 0.01 0.07 -0.10 0.01 0.01 -0.01 3 1 -0.05 0.13 -0.08 -0.12 -0.33 0.28 -0.17 0.04 0.03 4 1 0.00 0.00 -0.12 -0.14 -0.16 0.35 -0.11 -0.10 -0.08 5 6 -0.03 0.02 0.01 -0.05 -0.02 0.08 0.00 0.00 0.01 6 1 0.15 -0.05 -0.02 0.31 0.13 -0.23 -0.01 0.02 -0.01 7 6 0.06 -0.03 0.00 0.08 -0.01 -0.02 -0.04 -0.07 0.02 8 1 -0.16 0.05 0.05 -0.34 0.09 0.05 0.27 0.48 0.28 9 1 -0.12 0.07 0.01 -0.15 0.02 0.08 0.09 0.38 -0.48 10 6 -0.07 0.05 0.02 -0.05 0.02 0.00 0.02 -0.01 -0.01 11 1 0.26 -0.15 -0.10 0.16 0.01 0.00 -0.05 0.04 0.02 12 6 0.09 -0.10 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 13 1 -0.30 0.31 0.20 0.00 -0.08 -0.05 -0.15 -0.17 -0.09 14 1 -0.45 0.23 -0.06 0.05 -0.08 0.05 -0.07 -0.14 0.17 15 1 -0.06 0.48 0.08 0.02 -0.06 -0.02 -0.05 0.17 -0.03 16 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.04 -0.04 -0.06 -0.10 -0.09 -0.13 -0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.9883 1499.2642 1506.5894 Red. masses -- 1.0540 1.0527 1.0482 Frc consts -- 1.3861 1.3942 1.4018 IR Inten -- 3.4949 5.9284 6.6890 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.12 0.01 -0.13 0.51 0.42 0.04 -0.09 -0.05 2 6 0.01 0.01 0.00 0.02 -0.03 -0.02 0.00 0.01 0.00 3 1 -0.08 0.10 -0.04 -0.45 -0.15 0.27 0.04 0.03 -0.04 4 1 -0.14 -0.13 -0.05 0.20 0.21 -0.32 -0.05 -0.05 0.04 5 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.01 6 1 0.01 -0.01 0.01 -0.09 0.04 -0.02 0.01 0.01 0.00 7 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 8 1 0.07 0.18 0.10 0.01 -0.02 -0.01 -0.02 0.07 0.04 9 1 0.02 0.15 -0.16 0.01 -0.01 0.01 0.05 0.03 -0.07 10 6 -0.04 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.03 11 1 0.10 0.01 0.03 0.05 -0.02 0.00 -0.01 0.09 0.03 12 6 -0.03 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.04 13 1 0.18 0.42 0.25 0.11 0.07 0.03 0.57 0.03 -0.02 14 1 0.27 0.34 -0.45 -0.03 0.06 -0.05 -0.37 0.09 0.06 15 1 0.04 -0.37 -0.15 0.04 -0.06 0.09 0.17 -0.05 0.66 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1509.6725 3056.0756 3059.5658 Red. masses -- 1.0541 1.0554 1.0408 Frc consts -- 1.4155 5.8076 5.7401 IR Inten -- 7.3255 5.6210 22.3778 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.25 -0.17 -0.06 -0.03 0.02 -0.06 -0.03 0.02 2 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.45 -0.32 0.06 0.02 0.04 0.05 0.02 0.04 0.05 4 1 0.41 0.37 0.32 0.04 -0.04 -0.01 0.04 -0.05 -0.01 5 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.02 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.01 -0.03 0.00 0.01 0.05 -0.03 0.01 0.03 -0.01 8 1 0.06 0.19 0.11 0.03 -0.33 0.64 0.01 -0.17 0.33 9 1 -0.01 0.16 -0.17 -0.19 -0.31 -0.34 -0.09 -0.14 -0.15 10 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.05 -0.02 -0.01 0.00 0.04 -0.07 0.00 0.04 -0.06 12 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.04 0.00 13 1 0.03 0.07 0.04 0.00 0.14 -0.26 0.01 -0.27 0.51 14 1 0.03 0.05 -0.07 0.09 0.17 0.19 -0.18 -0.31 -0.36 15 1 0.01 -0.06 -0.01 -0.21 -0.07 0.06 0.41 0.13 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.8412 3083.5607 3097.7858 Red. masses -- 1.0363 1.0860 1.0869 Frc consts -- 5.7240 6.0841 6.1453 IR Inten -- 6.3028 2.1288 5.3206 Atom AN X Y Z X Y Z X Y Z 1 1 0.51 0.26 -0.15 -0.07 -0.03 0.02 0.04 0.02 -0.01 2 6 0.00 -0.02 0.04 0.00 0.01 0.01 -0.01 0.00 -0.01 3 1 -0.17 -0.36 -0.43 -0.03 -0.06 -0.07 0.03 0.07 0.08 4 1 -0.36 0.36 0.07 0.05 -0.04 -0.01 0.03 -0.03 -0.01 5 6 0.00 0.00 0.00 -0.03 -0.05 -0.06 0.01 0.01 0.01 6 1 0.00 0.01 0.01 0.33 0.57 0.66 -0.07 -0.12 -0.14 7 6 0.00 0.01 0.00 0.01 0.01 0.03 0.01 0.01 0.03 8 1 0.01 -0.06 0.11 0.00 0.08 -0.14 -0.01 0.06 -0.10 9 1 -0.03 -0.06 -0.06 -0.10 -0.16 -0.16 -0.12 -0.21 -0.22 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.06 11 1 0.00 -0.02 0.04 0.00 -0.05 0.09 -0.01 -0.44 0.77 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 13 1 0.00 -0.02 0.03 0.00 0.00 0.01 0.00 0.05 -0.10 14 1 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.04 -0.07 -0.07 15 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.08 0.03 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3113.9505 3138.3003 3139.5394 Red. masses -- 1.1000 1.1020 1.1014 Frc consts -- 6.2845 6.3945 6.3965 IR Inten -- 11.1015 26.9764 9.7918 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.00 0.46 0.24 -0.14 0.48 0.25 -0.15 2 6 0.00 0.01 0.00 -0.06 -0.02 -0.01 -0.06 -0.03 -0.01 3 1 -0.01 -0.02 -0.03 0.09 0.20 0.26 0.10 0.24 0.30 4 1 0.04 -0.04 -0.01 0.16 -0.18 -0.03 0.12 -0.14 -0.03 5 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.08 0.14 0.16 0.03 0.06 0.07 0.03 0.04 0.05 7 6 -0.02 -0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.01 -0.24 0.45 0.00 -0.03 0.06 0.00 0.03 -0.05 9 1 0.28 0.46 0.47 0.04 0.07 0.06 -0.03 -0.04 -0.04 10 6 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 11 1 -0.01 -0.17 0.30 0.00 -0.06 0.10 0.00 0.11 -0.19 12 6 0.00 0.00 0.02 -0.01 -0.01 -0.06 0.02 0.01 0.06 13 1 0.00 0.08 -0.15 0.00 -0.23 0.41 0.00 0.21 -0.37 14 1 -0.05 -0.09 -0.10 0.18 0.33 0.36 -0.17 -0.32 -0.34 15 1 0.03 0.01 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.4195 3150.7066 3847.7740 Red. masses -- 1.1029 1.1028 1.0684 Frc consts -- 6.4374 6.4499 9.3198 IR Inten -- 16.8142 10.0405 42.3002 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.06 -0.02 0.03 0.02 -0.01 0.00 0.00 0.00 2 6 -0.04 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.18 -0.35 -0.44 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.55 -0.55 -0.10 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.07 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.05 -0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 -0.05 0.02 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 -0.02 0.16 -0.31 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.02 0.11 0.21 0.25 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.80 0.23 -0.21 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.84 0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 611.458952166.512562435.12747 X 0.99952 -0.03083 -0.00103 Y 0.03077 0.99871 -0.04035 Z 0.00227 0.04030 0.99919 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14165 0.03998 0.03557 Rotational constants (GHZ): 2.95153 0.83302 0.74113 Zero-point vibrational energy 435788.8 (Joules/Mol) 104.15603 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.58 110.31 146.28 181.93 247.08 (Kelvin) 334.16 337.52 353.33 372.01 438.16 500.32 582.30 618.79 700.44 799.87 914.55 1169.97 1205.22 1304.71 1345.87 1373.15 1425.73 1471.55 1546.89 1640.26 1653.24 1672.01 1718.46 1827.96 1850.48 1886.54 1960.03 1970.09 1983.70 2014.57 2036.02 2040.14 2053.01 2136.74 2149.51 2157.10 2167.64 2172.08 4397.01 4402.03 4405.30 4436.55 4457.02 4480.27 4515.31 4517.09 4528.43 4533.16 5536.08 Zero-point correction= 0.165983 (Hartree/Particle) Thermal correction to Energy= 0.176979 Thermal correction to Enthalpy= 0.177923 Thermal correction to Gibbs Free Energy= 0.128249 Sum of electronic and zero-point Energies= -497.698759 Sum of electronic and thermal Energies= -497.687763 Sum of electronic and thermal Enthalpies= -497.686819 Sum of electronic and thermal Free Energies= -497.736493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.056 38.387 104.548 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.557 Vibrational 109.279 32.426 32.999 Vibration 1 0.594 1.983 5.595 Vibration 2 0.599 1.965 3.974 Vibration 3 0.604 1.948 3.422 Vibration 4 0.611 1.927 2.999 Vibration 5 0.626 1.877 2.416 Vibration 6 0.653 1.792 1.861 Vibration 7 0.654 1.788 1.844 Vibration 8 0.660 1.770 1.762 Vibration 9 0.667 1.748 1.671 Vibration 10 0.695 1.665 1.392 Vibration 11 0.725 1.580 1.176 Vibration 12 0.770 1.460 0.945 Vibration 13 0.791 1.405 0.858 Vibration 14 0.843 1.279 0.692 Vibration 15 0.911 1.127 0.532 Q Log10(Q) Ln(Q) Total Bot 0.102204D-58 -58.990534 -135.830725 Total V=0 0.227132D+18 17.356278 39.964307 Vib (Bot) 0.128822D-72 -72.890009 -167.835447 Vib (Bot) 1 0.613108D+01 0.787537 1.813371 Vib (Bot) 2 0.268741D+01 0.429333 0.988577 Vib (Bot) 3 0.201786D+01 0.304891 0.702037 Vib (Bot) 4 0.161363D+01 0.207803 0.478485 Vib (Bot) 5 0.117285D+01 0.069241 0.159433 Vib (Bot) 6 0.847189D+00 -0.072020 -0.165832 Vib (Bot) 7 0.837896D+00 -0.076810 -0.176861 Vib (Bot) 8 0.796397D+00 -0.098871 -0.227658 Vib (Bot) 9 0.751744D+00 -0.123930 -0.285360 Vib (Bot) 10 0.622868D+00 -0.205604 -0.473421 Vib (Bot) 11 0.531346D+00 -0.274622 -0.632341 Vib (Bot) 12 0.438864D+00 -0.357670 -0.823565 Vib (Bot) 13 0.405104D+00 -0.392434 -0.903612 Vib (Bot) 14 0.341522D+00 -0.466581 -1.074343 Vib (Bot) 15 0.280672D+00 -0.551801 -1.270569 Vib (V=0) 0.286288D+04 3.456804 7.959585 Vib (V=0) 1 0.665144D+01 0.822915 1.894833 Vib (V=0) 2 0.323352D+01 0.509676 1.173573 Vib (V=0) 3 0.257888D+01 0.411432 0.947357 Vib (V=0) 4 0.218932D+01 0.340309 0.783590 Vib (V=0) 5 0.177498D+01 0.249193 0.573788 Vib (V=0) 6 0.148373D+01 0.171355 0.394560 Vib (V=0) 7 0.147574D+01 0.169010 0.389160 Vib (V=0) 8 0.144034D+01 0.158466 0.364882 Vib (V=0) 9 0.140284D+01 0.147008 0.338498 Vib (V=0) 10 0.129873D+01 0.113518 0.261384 Vib (V=0) 11 0.122961D+01 0.089767 0.206696 Vib (V=0) 12 0.116528D+01 0.066432 0.152964 Vib (V=0) 13 0.114351D+01 0.058241 0.134105 Vib (V=0) 14 0.110551D+01 0.043561 0.100303 Vib (V=0) 15 0.107339D+01 0.030758 0.070822 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.642942D+06 5.808172 13.373809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005848 0.000001117 0.000003542 2 6 -0.000000008 0.000004701 0.000000542 3 1 -0.000002898 -0.000000757 0.000005491 4 1 -0.000000422 -0.000000366 0.000000816 5 6 0.000030840 0.000002795 -0.000023158 6 1 -0.000008749 -0.000008963 0.000002077 7 6 -0.000007820 -0.000001132 0.000011717 8 1 0.000005625 -0.000000055 -0.000003871 9 1 0.000003737 0.000005765 -0.000001955 10 6 0.000027675 0.000010106 -0.000005000 11 1 -0.000002765 -0.000004236 0.000001856 12 6 0.000000240 -0.000009597 -0.000000157 13 1 0.000000957 0.000001201 -0.000004713 14 1 0.000000557 0.000006031 -0.000002879 15 1 -0.000000838 0.000002695 -0.000001550 16 8 -0.000039369 -0.000023908 0.000002229 17 8 0.000011530 0.000020146 0.000010487 18 1 0.000004780 0.000002218 0.000006027 19 8 -0.000064213 -0.000030725 0.000027285 20 8 0.000046992 0.000022964 -0.000028784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064213 RMS 0.000016007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058915 RMS 0.000008633 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00137 0.00213 0.00261 0.00357 0.00387 Eigenvalues --- 0.00675 0.01364 0.03360 0.03687 0.03791 Eigenvalues --- 0.04127 0.04417 0.04479 0.04503 0.04634 Eigenvalues --- 0.05398 0.05539 0.06744 0.06787 0.07294 Eigenvalues --- 0.11016 0.12385 0.12506 0.13148 0.13358 Eigenvalues --- 0.14314 0.14456 0.17622 0.18147 0.18509 Eigenvalues --- 0.18997 0.19968 0.22069 0.24522 0.28061 Eigenvalues --- 0.28595 0.29878 0.30774 0.31735 0.33163 Eigenvalues --- 0.33463 0.33843 0.34186 0.34253 0.34358 Eigenvalues --- 0.34417 0.34642 0.34698 0.34949 0.35005 Eigenvalues --- 0.35166 0.44547 0.53085 0.53696 Angle between quadratic step and forces= 76.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029690 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R2 2.05865 0.00000 0.00000 0.00001 0.00001 2.05865 R3 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R4 2.86996 0.00000 0.00000 0.00002 0.00002 2.86998 R5 2.06304 0.00001 0.00000 0.00002 0.00002 2.06306 R6 2.88634 -0.00001 0.00000 0.00001 0.00001 2.88635 R7 2.69223 -0.00003 0.00000 -0.00012 -0.00012 2.69211 R8 2.06467 0.00000 0.00000 0.00001 0.00001 2.06469 R9 2.06218 0.00000 0.00000 0.00001 0.00001 2.06219 R10 2.86384 -0.00001 0.00000 -0.00005 -0.00005 2.86379 R11 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R12 2.86001 0.00000 0.00000 -0.00001 -0.00001 2.86000 R13 2.76178 0.00001 0.00000 0.00008 0.00008 2.76186 R14 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R15 2.05913 0.00000 0.00000 0.00001 0.00001 2.05914 R16 2.05640 0.00000 0.00000 0.00000 0.00000 2.05641 R17 2.70246 0.00003 0.00000 0.00010 0.00010 2.70256 R18 1.81684 0.00000 0.00000 0.00000 0.00000 1.81684 R19 2.45647 -0.00006 0.00000 -0.00013 -0.00013 2.45634 A1 1.89776 0.00000 0.00000 -0.00003 -0.00003 1.89773 A2 1.88552 0.00000 0.00000 0.00000 0.00000 1.88552 A3 1.92943 0.00000 0.00000 -0.00002 -0.00002 1.92940 A4 1.89555 0.00000 0.00000 0.00001 0.00001 1.89555 A5 1.93983 0.00001 0.00000 0.00006 0.00006 1.93989 A6 1.91459 0.00000 0.00000 -0.00002 -0.00002 1.91458 A7 1.90868 0.00000 0.00000 -0.00007 -0.00007 1.90861 A8 1.99449 -0.00001 0.00000 -0.00004 -0.00004 1.99445 A9 1.95063 0.00001 0.00000 0.00005 0.00005 1.95068 A10 1.90714 0.00000 0.00000 -0.00001 -0.00001 1.90713 A11 1.75906 0.00000 0.00000 0.00009 0.00009 1.75915 A12 1.92885 -0.00001 0.00000 -0.00001 -0.00001 1.92883 A13 1.89809 0.00000 0.00000 -0.00003 -0.00003 1.89807 A14 1.90084 0.00000 0.00000 -0.00001 -0.00001 1.90083 A15 2.00670 -0.00001 0.00000 -0.00001 -0.00001 2.00669 A16 1.87630 0.00000 0.00000 -0.00004 -0.00004 1.87626 A17 1.90359 0.00001 0.00000 0.00006 0.00006 1.90365 A18 1.87418 0.00000 0.00000 0.00003 0.00003 1.87421 A19 1.94634 0.00000 0.00000 0.00003 0.00003 1.94636 A20 1.98074 0.00000 0.00000 0.00002 0.00002 1.98077 A21 1.85328 0.00001 0.00000 0.00005 0.00005 1.85333 A22 1.92663 0.00000 0.00000 0.00002 0.00002 1.92666 A23 1.84426 0.00000 0.00000 -0.00005 -0.00005 1.84421 A24 1.90564 -0.00001 0.00000 -0.00008 -0.00008 1.90555 A25 1.93166 0.00000 0.00000 -0.00003 -0.00003 1.93163 A26 1.91394 0.00000 0.00000 0.00004 0.00004 1.91398 A27 1.92453 0.00000 0.00000 0.00003 0.00003 1.92455 A28 1.89513 0.00000 0.00000 -0.00003 -0.00003 1.89509 A29 1.90341 0.00000 0.00000 -0.00001 -0.00001 1.90339 A30 1.89453 0.00000 0.00000 0.00001 0.00001 1.89454 A31 1.89723 0.00000 0.00000 -0.00001 -0.00001 1.89721 A32 1.76072 0.00001 0.00000 0.00002 0.00002 1.76074 A33 1.95617 0.00002 0.00000 0.00008 0.00008 1.95625 D1 -0.96268 0.00000 0.00000 0.00022 0.00022 -0.96246 D2 1.18119 0.00000 0.00000 0.00013 0.00013 1.18132 D3 -2.89518 0.00000 0.00000 0.00013 0.00013 -2.89505 D4 -3.07182 0.00000 0.00000 0.00024 0.00024 -3.07158 D5 -0.92795 0.00000 0.00000 0.00015 0.00015 -0.92780 D6 1.27887 0.00000 0.00000 0.00014 0.00014 1.27901 D7 1.11485 0.00000 0.00000 0.00020 0.00020 1.11506 D8 -3.02446 0.00000 0.00000 0.00011 0.00011 -3.02435 D9 -0.81764 0.00000 0.00000 0.00011 0.00011 -0.81753 D10 3.11120 0.00000 0.00000 0.00030 0.00030 3.11151 D11 1.07133 0.00000 0.00000 0.00037 0.00037 1.07170 D12 -1.03226 0.00000 0.00000 0.00035 0.00035 -1.03191 D13 -1.02728 0.00000 0.00000 0.00018 0.00018 -1.02709 D14 -3.06715 0.00000 0.00000 0.00025 0.00025 -3.06691 D15 1.11245 0.00000 0.00000 0.00023 0.00023 1.11267 D16 0.89311 0.00000 0.00000 0.00028 0.00028 0.89339 D17 -1.14677 0.00000 0.00000 0.00034 0.00034 -1.14642 D18 3.03283 0.00000 0.00000 0.00032 0.00032 3.03315 D19 -1.07280 0.00000 0.00000 0.00000 0.00000 -1.07281 D20 -3.09854 0.00000 0.00000 0.00000 0.00000 -3.09854 D21 1.16934 0.00000 0.00000 -0.00003 -0.00003 1.16931 D22 0.97673 0.00000 0.00000 -0.00003 -0.00003 0.97671 D23 -3.11739 0.00000 0.00000 0.00005 0.00005 -3.11734 D24 -1.02388 0.00000 0.00000 -0.00001 -0.00001 -1.02389 D25 3.11350 0.00000 0.00000 -0.00003 -0.00003 3.11347 D26 -0.98062 0.00000 0.00000 0.00005 0.00005 -0.98057 D27 1.11289 0.00000 0.00000 -0.00001 -0.00001 1.11288 D28 -1.14143 0.00000 0.00000 -0.00003 -0.00003 -1.14146 D29 1.04764 0.00000 0.00000 0.00005 0.00005 1.04769 D30 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D31 0.97095 0.00000 0.00000 0.00028 0.00028 0.97123 D32 -1.11944 0.00000 0.00000 0.00031 0.00031 -1.11913 D33 3.07854 0.00000 0.00000 0.00026 0.00026 3.07880 D34 -3.11267 0.00000 0.00000 0.00035 0.00035 -3.11232 D35 1.08012 0.00000 0.00000 0.00039 0.00039 1.08051 D36 -1.00509 0.00000 0.00000 0.00033 0.00033 -1.00476 D37 -1.09254 0.00000 0.00000 0.00026 0.00026 -1.09228 D38 3.10025 0.00000 0.00000 0.00029 0.00029 3.10054 D39 1.01504 0.00000 0.00000 0.00024 0.00024 1.01528 D40 2.84192 0.00000 0.00000 -0.00029 -0.00029 2.84164 D41 0.77268 0.00000 0.00000 -0.00031 -0.00031 0.77237 D42 -1.29955 0.00000 0.00000 -0.00027 -0.00027 -1.29982 D43 -2.06106 0.00000 0.00000 -0.00027 -0.00027 -2.06133 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.483293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5274 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4247 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5155 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4615 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4301 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9614 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7334 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0321 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5481 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6068 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.144 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6981 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3594 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.2761 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7629 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2711 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7867 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5148 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7528 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9102 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.9756 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5042 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.0676 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.3825 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.5168 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.4881 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1853 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3878 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6681 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.185 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6758 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6606 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2672 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5828 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0572 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5486 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.703 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.8818 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0805 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.1577 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 67.6771 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -165.8814 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.0026 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.1678 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 73.2737 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.8764 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.2889 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -46.8474 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 178.2588 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 61.3824 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -59.1442 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -58.8585 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -175.7349 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 63.7385 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 51.1714 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -65.705 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 173.7684 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.4671 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.5334 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 66.9982 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 55.9626 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.6131 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -58.6642 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 178.3904 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -56.1852 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 63.7637 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -65.3991 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.0252 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 179.9741 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.6316 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.1391 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.3871 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.343 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.8863 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.5875 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.5978 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.6314 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.1576 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.8303 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.2715 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.4588 -DE/DX = 0.0 ! ! 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 2 days 11 hours 54 minutes 1.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:21:42 2017.